Experimental Spectroscopic (FT-IR, 1H and 13C NMR, ESI-MS, UV) Analysis, Single Crystal X-Ray, Computational, Hirshfeld Analysis, and Molecular Docking of 2-Amino-N-Cyclopropyl-5-Heptylthiophene-3-Carboxamide and Its Derivatives

[1]  S. Srivastava,et al.  Synthesis, Single Crystal, Characterization and Computational Study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide , 2021, Journal of Molecular Structure.

[2]  I. Gülçin,et al.  Discovery of sulfadrug–pyrrole conjugates as carbonic anhydrase and acetylcholinesterase inhibitors , 2021, Archiv der Pharmazie.

[3]  S. Srivastava,et al.  Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one(AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and Molecular Docking studies , 2021 .

[4]  B. FathimaRizwana,et al.  Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole: An antiprotozoal agent , 2020, Comput. Biol. Chem..

[5]  S. Muthu,et al.  Molecular structure, spectroscopic (FT-IR, FT-Raman) studies, Homo–Lumo and Fukui function calculations of 2-Acetyl amino-5-bromo- 4 methyl pyridine by density functional theory , 2019 .

[6]  Robin Haunschild,et al.  A comprehensive analysis of the history of DFT based on the bibliometric method RPYS , 2019, Journal of Cheminformatics.

[7]  S. Muthu,et al.  DFT, molecular docking and experimental FT-IR, FT-Raman, NMR inquisitions on “4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine”: Alpha-2-imidazoline receptor agonist antihypertensive agent , 2019, Journal of Molecular Structure.

[8]  M. Gümüş,et al.  Molecular docking, Hirshfeld surface, structural, spectroscopic, electronic, NLO and thermodynamic analyses on novel hybrid compounds containing pyrazole and coumarin cores , 2018, Journal of Molecular Structure.

[9]  H. Aisa,et al.  2-Aminothiophene scaffolds: Diverse biological and pharmacological attributes in medicinal chemistry. , 2017, European journal of medicinal chemistry.

[10]  M. Khalid,et al.  Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand , 2017 .

[11]  S. Muthu,et al.  Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), first order hyperpolarizability, NBO and molecular docking study of (E)-1-(4-bromobenzylidene)semicarbazide , 2017 .

[12]  R. Gonnade,et al.  Substrate-Controlled Selectivity Switch in the Three-Component Coupling Involving Arynes, Aromatic Tertiary Amines, and CO2. , 2016, Organic letters.

[13]  David J. Fisher,et al.  Synthesis of Hindered Anilines: Three-Component Coupling of Arylboronic Acids, tert-Butyl Nitrite, and Alkyl Bromides. , 2016, Organic letters.

[14]  Zhipeng Chen,et al.  Efficient Synthesis of a Series of Novel Octahydroquinazoline-5-ones via a Simple on-Water Urea-Catalyzed Chemoselective Five-Component Reaction. , 2016, ACS combinatorial science.

[15]  T. Poulos,et al.  Electrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide Synthase. , 2016, Biochemistry.

[16]  Yang-Hui Luo,et al.  Crystals of 4-(2-benzimidazole)-1,2,4-triazole and its hydrate: preparations, crystal structure and Hirshfeld surfaces analysis , 2016, Research on Chemical Intermediates.

[17]  Abdullah M. Asiri,et al.  Synthesis, structure, spectroscopic studies (FT-IR, FT-Raman and UV), normal coordinate, NBO and NLO analysis of salicylaldehyde p-chlorophenylthiosemicarbazone , 2015 .

[18]  Vishal Rai,et al.  Small heterocycles in multicomponent reactions. , 2014, Chemical reviews.

[19]  M. Jamróz.  Vibrational energy distribution analysis (VEDA): scopes and limitations. , 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[20]  Wei Wang,et al.  Chemistry and biology of multicomponent reactions. , 2012, Chemical reviews.

[21]  Yijun Huang,et al.  The Gewald multicomponent reaction , 2011, Molecular Diversity.

[22]  V. P. Gupta,et al.  Structural and spectroscopic studies on 2-pyranones. , 2010, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[23]  Gökhan Gece,et al.  The use of quantum chemical methods in corrosion inhibitor studies , 2008 .

[24]  S. P. Ojha,et al.  FTIR and FT‐Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5‐bromouracil , 2007 .

[25]  Jan Balzarini,et al.  Synthesis and biological evaluation of 2- and 3-aminobenzo[b]thiophene derivatives as antimitotic agents and inhibitors of tubulin polymerization. , 2007, Journal of medicinal chemistry.

[26]  J. Tedrow,et al.  New conditions for the synthesis of thiophenes via the Knoevenagel/Gewald reaction sequence. Application to the synthesis of a multitargeted kinase inhibitor , 2006 .

[27]  Andreas Dreuw,et al.  Single-reference ab initio methods for the calculation of excited states of large molecules. , 2005, Chemical reviews.

[28]  J. Tomasi,et al.  Quantum mechanical continuum solvation models. , 2005, Chemical reviews.

[29]  R. Parthasarathi,et al.  Electrophilicity as a possible descriptor for toxicity prediction. , 2005, Bioorganic & medicinal chemistry.

[30]  Yehya Mahmmoud Elkholy.  Studies With 2-Benzothiazolylacetonitrile: Synthesis of New 2-Thienylbenzothiazoles and N-Thienyl maleimide Derivatives , 2002 .

[31]  J. C. Cassidy,et al.  Nonlinear optical properties of urea , 1979 .

[32]  Kenichi Fukui,et al.  Theory of Orientation and Stereoselection , 1975 .