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Synthesis, Modification and Application of Heterocyclic Compounds
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Synthesis, Modification and Application of Heterocyclic Compounds

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Organic Chemistry".

Deadline for manuscript submissions: 30 June 2026 | Viewed by 9462

Special Issue Editors

Dr. Xinwei He

E-Mail Website
Guest Editor
Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Laboratory of Molecule-Based Materials (State Key Laboratory Cultivation Base), College of Chemistry and Materials Science, Anhui Normal University, Wuhu 241000, China
Interests: multicomponent reaction; transition metal-catalyzed C-H functionalizations; o-AQM chemistry in heterocyclic compound syntheses; novel methodologies development
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Yongjia Shang

E-Mail Website
Guest Editor
Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Laboratory of Molecule-Based Materials (State Key Laboratory Cultivation Base), College of Chemistry and Materials Science, Anhui Normal University, Wuhu 241002, China
Interests: organic synthesis and pharmaceutical synthesis; metal-involved organic synthesis reactions; applied organic chemistry

Special Issue Information

Dear Colleagues,

Heterocyclic structures exist in most bioactive organic compounds. The development of efficient and environmentally friendly new methods for heterocyclic compound synthesis is the basis of heterocyclic compound synthesis, and the modification of many structurally diverse heterocyclic compounds is an important source for searching for compounds with biological functions. Meanwhile, heterocyclic compounds with biological functions provide molecular tools for chemical biology research and provide guarantee for the development of new drugs. Therefore, this Special Issue aims to focus on the latest research and progress, focusing on the design, preparation and modification of heterocyclic compounds. This Special Issue will receive cutting-edge original research papers as well as the latest review articles on emerging topics in the field, with a focus on the deeper understanding of the role of organic chemistry and chemical biology in the preparation of heterocyclic compounds.

Dr. Xinwei He
Prof. Dr. Yongjia Shang
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • heterocyclic compounds
  • synthesis
  • modification
  • asymmetric catalysis
  • cyclization
  • natural products

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Published Papers (5 papers)

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Research

14 pages, 662 KB  
Communication
Synthesis of Stable Betaines Based on 1H-Pyrrole-2,3-diones and Pyridinium Ylides and Their Thermal Conversion to Cyclopropane-Fused Pyrroles
by Maria M. Muranova, Andrey R. Galeev, Ivan G. Mokrushin, Andrey N. Maslivets and Maksim V. Dmitriev
Molecules 2025, 30(23), 4552; https://doi.org/10.3390/molecules30234552 - 26 Nov 2025
Viewed by 556
Abstract
Pyridinium ylides, along with related azaheterocyclic ylides, are widely used in synthetic organic chemistry. However, reactions that yield stable zwitterionic adducts from these ylides remain underexplored. In this work, we demonstrate that the reaction of pyrrole-2,3-diones with in situ-generated pyridine-based azomethine ylides affords [...] Read more.
Pyridinium ylides, along with related azaheterocyclic ylides, are widely used in synthetic organic chemistry. However, reactions that yield stable zwitterionic adducts from these ylides remain underexplored. In this work, we demonstrate that the reaction of pyrrole-2,3-diones with in situ-generated pyridine-based azomethine ylides affords stable zwitterionic adducts, which are typically transient species in analogous processes. These betaines are used as key intermediates for the synthesis of cyclopropane-fused pyrroles or pyridine-2,3-diones via thermolysis in chlorobenzene. Full article
(This article belongs to the Special Issue Synthesis, Modification and Application of Heterocyclic Compounds)
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21 pages, 4814 KB  
Article
Study of 1,3-Dipolar Cycloaddition Between 4-Acyl-1H-pyrrole-2,3-diones Fused at the [e]-Side with a Heterocyclic Moiety and Diphenylnitrone: A Comprehensive MEDT, Docking Approach and MD Simulation
by Soukaina Ameur, Agnieszka Kącka-Zych, Ziad Moussa, Reem I. Alsantali, Abdellah Zeroual, Mustafa S. Alluhaibi, Abdulrahman A. Alsimaree and Saleh A. Ahmed
Molecules 2025, 30(18), 3718; https://doi.org/10.3390/molecules30183718 - 12 Sep 2025
Cited by 3 | Viewed by 897
Abstract
In this article, the 1,3-dipolar cycloaddition (1,3-DC) reactions between 4-acyl-1H-pyrrole-2,3-diones fused at the [e]-side with a heterocyclic moiety (FPDs) and diphenylnitrone are studied using Molecular Electron Density Theory (MEDT) at different computational levels. An analysis of the global reactivity descriptors has determined the [...] Read more.
In this article, the 1,3-dipolar cycloaddition (1,3-DC) reactions between 4-acyl-1H-pyrrole-2,3-diones fused at the [e]-side with a heterocyclic moiety (FPDs) and diphenylnitrone are studied using Molecular Electron Density Theory (MEDT) at different computational levels. An analysis of the global reactivity descriptors has determined the role of the reagents. FPDs will act as electrophiles, while diphenylnitrone will be a nucleophile. It was found that the reactions proceed according to a one-step but asynchronous mechanism. Additionally, based on the Bonding Evolution Theory (BET) analysis of the model 1,3-DC reaction between FPDs 1b and diphenylnitrone 2, we can distinguish eight different phases. The formation of the first C1-O5 single bond takes place in phase VII through the disappearance of the V(C1) monosynaptic basin and the depopulation of the V″(O5) monosynaptic basin, while the formation of the second C2-C3 single bond begins at the last phase of the reaction through the connection of two V(C2) and V(C3) monosynaptic basins. Based on this, we can classify this reaction as a “one-step two-stage” process. Furthermore, molecular dynamics (MD) simulation analysis up to 100 ns demonstrated the stability of both the 2P3B–Ligand1 and 2P3B–Zidovudine complexes. An enhancer of shape compression was generated for ligand1, whereas Zidovudine generated a more packed and stable hydrogen bond network that would allow a better occupancy of the active site. Full article
(This article belongs to the Special Issue Synthesis, Modification and Application of Heterocyclic Compounds)
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14 pages, 1486 KB  
Article
Synthesis of Ethynyl Trifluoromethyl Sulfide and Its Application to the Synthesis of CF3S-Containing Triazoles
by Alejandra Riesco-Domínguez, Hussein Hammoudeh, Daniel Blanco-Ania and Floris P. J. T. Rutjes
Molecules 2025, 30(11), 2358; https://doi.org/10.3390/molecules30112358 - 28 May 2025
Viewed by 1919
Abstract
The unprecedented use of ethynyl trifluoromethyl sulfide (CF3S–C≡CH) as a synthetically useful building block has been described for the first time. It was reacted with various aromatic and aliphatic azides under copper-catalyzed conditions to yield a novel class of 1,4-disubstituted triazoles [...] Read more.
The unprecedented use of ethynyl trifluoromethyl sulfide (CF3S–C≡CH) as a synthetically useful building block has been described for the first time. It was reacted with various aromatic and aliphatic azides under copper-catalyzed conditions to yield a novel class of 1,4-disubstituted triazoles bearing the SCF3 group (15 examples, up to 86% yield). Full article
(This article belongs to the Special Issue Synthesis, Modification and Application of Heterocyclic Compounds)
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14 pages, 1555 KB  
Article
Synthesis of 1,4-Benzodiazepines via Intramolecular C–N Bond Coupling and Ring Opening of Azetidines
by Xin-Ming Xu, Sen Chen, Shao-Lei Duan, Xiang-Min Wang, Qian Liu and Kai Sun
Molecules 2025, 30(9), 2014; https://doi.org/10.3390/molecules30092014 - 30 Apr 2025
Viewed by 3831
Abstract
A facile and efficient synthesis of functionalized 1,4-benzodiazepine derivatives under mild conditions was developed. The CuI/N,N-dimethylglycine-catalyzed intramolecular cross-coupling reaction of 1-(2-bromobenzyl)azetidine-2-carboxamides proceeded smoothly under mild conditions to provide 1,4,9,10a-tetrahydroazeto[1,2-a]benzo[e][1,4]diazepin-10(2H)-ones. The resulting azetidine-fused 1,4-benzodiazepine compounds underwent [...] Read more.
A facile and efficient synthesis of functionalized 1,4-benzodiazepine derivatives under mild conditions was developed. The CuI/N,N-dimethylglycine-catalyzed intramolecular cross-coupling reaction of 1-(2-bromobenzyl)azetidine-2-carboxamides proceeded smoothly under mild conditions to provide 1,4,9,10a-tetrahydroazeto[1,2-a]benzo[e][1,4]diazepin-10(2H)-ones. The resulting azetidine-fused 1,4-benzodiazepine compounds underwent consecutive N-methylation with methyl triflate and the opening of the four-membered heterocyclic ring by NaN3, KCN and PhSNa to produce diverse 1,4-benzodiazepine derivatives in good to excellent yields. Upon treatment with methyl chloroformate, on the other hand, the 1,4,9,10a-tetrahydroazeto[1,2-a]benzo[e][1,4]diazepin-10(2H)-ones were straightforwardly converted into 2-chloroethyl-substituted 1,4-benzodiazepine derivatives. Full article
(This article belongs to the Special Issue Synthesis, Modification and Application of Heterocyclic Compounds)
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14 pages, 3556 KB  
Article
Microwave-Assisted Enantioselective Synthesis of (2R,5S)-Theaspirane: A Green Chemistry Approach
by Sayuri Cristina Santos Takada, Maria Carolina Blassioli-Moraes, Miguel Borges, Raul Alberto Laumann, Izabella Vitória Maravalho and Wender Alves Silva
Molecules 2025, 30(7), 1519; https://doi.org/10.3390/molecules30071519 - 29 Mar 2025
Cited by 2 | Viewed by 1372
Abstract
The banana weevil (Cosmopolites sordidus) is a significant pest that reduces banana yields and can result in plant mortality. (2R,5S)-theaspirane, a kairomone from senesced banana leaves, is one of the natural banana volatiles, aiding weevil attraction. A [...] Read more.
The banana weevil (Cosmopolites sordidus) is a significant pest that reduces banana yields and can result in plant mortality. (2R,5S)-theaspirane, a kairomone from senesced banana leaves, is one of the natural banana volatiles, aiding weevil attraction. A rapid and cost-effective synthesis of (2R,5S)-theaspirane was developed utilizing microwave-assisted conditions and the principles of green chemistry. The process comprised five steps, beginning with the reduction of dihydro-β-ionone, followed by lipase-mediated kinetic resolution to attain high enantiomeric excess. Microwave-assisted heating significantly reduced reaction times. Optimized cyclization with the minimum quantities of selenium dioxide oxidation was employed. The final diastereomers were separated by chromatography, yielding compounds which exceeded 99% enantiomeric purity. Full article
(This article belongs to the Special Issue Synthesis, Modification and Application of Heterocyclic Compounds)
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