New pyrimidinothiophene derivatives: Synthesis, spectroscopic analysis, X-ray, DFT calculation, biological activity studies and ADMET prediction

Pyrimidine has been found in numerous essential components of the organism and plays a significant role in the human body. Therefore, the derivatives have potent antibacterial and anticancer properties. Based on the broadly activity of pyrimidine, a series of pyrimidinothiophene were designed and synthesized. The structure of final compounds was exposed to 1HNMR ,13CNMR , HRMS. Moreover, compound 3e was characterized by single crystal X-ray diffraction and FT-IR. The intermolecular interactions and contacts arising from supramolecular stacking from compound 3e were quantified through Hirshfeld surface and 2D fingerprinting analysis. Density functional theory (DFT) calculation of the crystal compound 3e was accomplished on the monoclinic crystals. At last, these compounds were examined for anticancer activity against U87-MG cell lines and predicted ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties through ADMETlab 2.0.

Automated summary

Pyrimidine is an essential component of the organism and has significant antibacterial and anticancer properties. A series of pyrimidinothiophene derivatives were synthesized based on the broadly activity of pyrimidine. The structures of the final compounds were analyzed using various techniques, including 1HNMR, 13CNMR, HRMS, single crystal X-ray diffraction, and FT-IR. The intermolecular interactions and contacts of compound 3e were quantified through Hirshfeld surface and 2D fingerprinting analysis. Density functional theory (DFT) calculation and ADMET evaluation were also performed.