Crystal structure, antibacterial and antifungal evaluation of 5-bromothiophene based 3,4-dihydropyrimidin-2-(1<i>H</i>)-(thi)ones

Herein, a solvent-free synthesis of 5-bromothiophene based 3,4-dihydropyrimidin-2-(1<i>H</i>)-(thi)ones was explored. The main advantages of this study are that pure products are readily obtained through an easy workup and without using any separation technique and in good yields (66-80% yield), All the synthesized products were characterized by ¹H and ¹³C-APT NMR, IR spectroscopy and elemental analysis. A single crystal X-ray analysis of ethyl-4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate <b>(4c)</b> was performed. All the synthesized compounds were screened for their antifungal and antibacterial assay. Among all synthesized compounds, some showed good antibacterial and antifungal activity. ADMET prediction for was carried out and calculated data show that all the compounds have a drug-like nature.本研究探索了基于5-溴噻吩的3,4-二氢嘧啶-2-(1H)-(硫代)酮类化合物的无溶剂合成方法。本研究的主要优势在于：仅需简便后处理即可获得纯品产物，无需使用任何分离手段，且产物收率可达66%~80%。所有合成产物均通过核磁共振氢谱（¹H NMR）、碳谱APT（¹³C-APT NMR）、红外光谱（IR）以及元素分析进行了结构表征。针对乙基-4-(5-溴噻吩-2-基)-6-甲基-2-氧代-1,2,3,4-四氢嘧啶-5-羧酸酯（4c）开展了单晶X射线衍射分析。对所有合成化合物均进行了抗真菌与抗菌活性筛选测试。在所有合成化合物中，部分化合物展现出良好的抗菌与抗真菌活性。对所有化合物开展了ADMET（吸收、分布、代谢、排泄、毒性）预测，计算结果表明所有化合物均具有类药性质。