1-[methyl (thien-3-yl)-2-carboxylate]-3-{4-[4-(thiazol-2-yl)phenoxy]phenyl}urea | 1228885-64-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[methyl (thien-3-yl)-2-carboxylate]-3-{4-[4-(thiazol-2-yl)phenoxy]phenyl}urea
• 英文别名: Methyl 3-[[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]carbamoylamino]thiophene-2-carboxylate
• CAS: 1228885-64-0
• 化学式: C₂₂H₁₇N₃O₄S₂
• 分子量: 451.527
• InChiKey: FVGZGJAYQGYOJY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  31
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  146
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-氨基-2-噻吩甲酸甲酯 、 以 四氢呋喃 为溶剂， 生成 1-[methyl (thien-3-yl)-2-carboxylate]-3-{4-[4-(thiazol-2-yl)phenoxy]phenyl}urea
  参考文献：
  名称：

  Design, synthesis, and in vitro antitumor evaluation of novel diaryl ureas derivatives

  摘要：

  Two series of novel diaryl ureas have been designed and synthesized, with their in vitro antitumor effect screened on human non-small cell lung cancer (NSCLC) cell line A549 and human breast cancer cell line MDA-MB-231. Some target compounds demonstrated significant inhibitory activities against both cell lines. Compared to contrast drug Sorafenib, 1b, 1d, 1f, 1i were found to demonstrate more potent antitumor activities. The structures of all the newly synthesized compounds were determined by (1)H, (13)C NMR, MS, IR and elementary analysis.

  DOI：

  10.1016/j.ejmech.2010.02.005