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

Amino-N-cyclopropyl-5-heptylthiophene-3-carboxamide (ACPHTC) and its functional derivatives were synthesized and analyzed via single-crystal X-ray diffraction at 296 K, H-1,C-13 NMR, UV-Vis, FT-IR, and ESI-MS spectral analysis. ACPHTC crystallizes in a tetragonal crystal system, space group I-4 with Z = 16 and the following unit cell dimensions: a = 19.2919(4) angstrom, b = 19.2919(4) angstrom, c = 17.1515(5) angstrom. Using HF and DFT, B3LYP methods with the 6-311++G(d,p) basis established by the GAUSSIAN 16 program, the optimized molecular geometric parametersof ACPHTC and its derivatives were computed. The ACPHTC molecule hyper conjugative interactions are revealed by the NBO analysis, which has been carried out. Electrophilic and nucleophilic sites have been identified throughMEP. The first-order hyperpolarizability, dipole moment, and polarizability of the ACPHTC were taken into account when analyzing its NLO behavior. Additionally, the energies of ACPHTC HOMO and LUMO were found. The TD-DFT has been used to determine the UV-Vis spectra and electronic features such as frontier orbitals and band gap energies. The GIAO method was used to determine the H-1 and C-13 NMR chemical shifts of ACPHTC molecule and compare them to experimental results. Fingerprint plots,Hirshfeld surface are used to evaluate the properties of intermolecular interactions. Finally, docking studies were used to examine the binding affinity,of ACPHTC and its derivatives.