Crystal Structure, Hirshfeld Surface Analysis and Preliminary In Silico Evaluation of 3,3-di(thiophen-2-yl)isobenzofuran-1(3H)-one
Year: 2026
Type: article
Abstract: The present study describes the structural investigation of 3,3-di(thiophen-2-yl)isobenzofuran-1(3H)-one, a thiophene-substituted phthalide derivative. The compound was synthesized and characterized by single-crystal X-ray diffraction to establish its molecular conformation and intermolecular organization in the solid state. The structural analysis indicates a non-planar relationship between the isobenzofuranone core and the thiophene rings, while intermolecular C–H···O contacts contribute to crystal stabilization. Hirshfeld surface analysis and twodimensional fingerprint plots were employed to quantify the intermolecular contacts governing the packing. The manuscript also presents an in silico workflow involving molecular docking and ADME/drug-likeness assessment; however, the docking target and compound-specific computational results should be verified against the original calculation files before submission because the current draft contains inconsistent target and compound identifiers. Overall, the work provides a structural basis for understanding the conformational and intermolecular features of thiophene-substituted phthalides and supports further investigation of their physicochemical and biological properties.
Institutions: Saveetha University, C. Abdul Hakeem College (Autonomous)
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W7222797515