Thiophene containing molecules have been distinguished as potential candidates in the largely emergent chemical world of heterocyclic compounds that show likely pharmacological characteristics. The knowledge of a mixture of synthetic pathways and the different physicochemical parameters of such compounds describe the especial interest of medicinal chemists to produce combinatorial collections and carry out in-depth efforts in the search of lead molecules. Among the various group of compounds studied, thiophene moieties stand out as unique in features due to their biological, pharmacological and medicinal properties. Synthesis, crystal structure, conformation and density functional theory of 2-(2-phenylanthracen-9-yl)thiophene derivative have been investigated in detail. Thiophene moiety are in planar conformation and having C-H…O type of hydrogen bonds and Van der Waals forces. Density functional theory has been applied to the thiophene derivative. Thiophene compounds score highly against the targeted protein and can be compared to the co-crystal ligand. Hirshfeld surface studies have been used to confirm and quantify the supramolecular features.

中文翻译：

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2-（2-苯基蒽-9-基）噻吩衍生物的合成，晶体结构，密度泛函理论，Hirshfeld表面分析和分子对接研究

含噻吩的分子在显示出可能的药理学特征的杂环化合物的大量出现的化学世界中，已被认为是潜在的候选化合物。合成途径的混合物以及这些化合物的不同物理化学参数的知识描述了药用化学家对产生组合物的收集以及在寻找先导分子方面进行深入研究的特殊兴趣。在研究的各种化合物中，噻吩部分因其生物学，药理学和药用特性而在功能上脱颖而出。详细研究了2-（2-苯基蒽-9-基）噻吩衍生物的合成，晶体结构，构象和密度泛函理论。噻吩部分呈平面构象，具有CH…O型氢键和范德华力。密度泛函理论已应用于噻吩衍生物。噻吩化合物对目标蛋白质的评分很高，可以与共晶配体进行比较。Hirshfeld表面研究已用于确认和量化超分子特征。