(E)-ethyl 4-benzyl-6-isopropyl-2-(3-(3-(4-methoxyphenyl)allyl)ureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate | 1376709-61-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: (E)-ethyl 4-benzyl-6-isopropyl-2-(3-(3-(4-methoxyphenyl)allyl)ureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
• 英文别名: ethyl 4-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]carbamoylamino]-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS: 1376709-61-3
• 化学式: C₃₂H₃₈N₂O₄S
• 分子量: 546.731
• InChiKey: MCQLEDWUDDEQNQ-FMIVXFBMSA-N

物化性质

• 沸点：
  683.4±55.0 °C(predicted)
• 密度：
  1.183±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  39
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  105
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (E)-ethyl 4-benzyl-6-isopropyl-2-(3-(3-(4-methoxyphenyl)allyl)ureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以76%的产率得到(E)-5-benzyl-7-isopropyl-3-(3-(4-methoxyphenyl)allyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  Thieno[2,3-d]pyrimidinedione derivatives as antibacterial agents

  摘要：

  Several thieno[2,3-d]pyrimidinediones have been synthesized and examined for antibacterial activity against a range of Gram-positive and Gram-negative pathogens. Two compounds displayed potent activity (2-16 mg/L) against multi-drug resistant Gram-positive organisms, including methicillin resistant, vancomycin-intermediate, vancomycin-resistant Staphylococcus aureus (MRSA, VISA, VRSA) and vancomycin-resistant enterococci (VRE). Only one of these agents possessed moderate activity (16 -32 mg/L) against Gram-negative strains. An examination of the cytotoxicity of these agents revealed that they displayed low toxicity (40-50 mg/L) against mammalian cells and very low hemolytic activity (2-7%). Taken together, these studies suggest that thieno[2,3-d]pyrimidinediones are interesting scaffolds for the development of novel Gram-positive antibacterial agents. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.02.035
• 作为产物：
  描述：

  4-异丙基环己酮 在 吗啉 、 吡啶 、 1,2,3,4,5,6,7,8-八硫杂环辛烷 、 4-二甲氨基吡啶 、 正丁基锂 作用下， 以 四氢呋喃 、 乙醇 、 正己烷 、 二氯甲烷 、 甲苯 为溶剂， 反应 78.75h， 生成 (E)-ethyl 4-benzyl-6-isopropyl-2-(3-(3-(4-methoxyphenyl)allyl)ureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
  参考文献：
  名称：

  Thieno[2,3-d]pyrimidinedione derivatives as antibacterial agents

  摘要：

  Several thieno[2,3-d]pyrimidinediones have been synthesized and examined for antibacterial activity against a range of Gram-positive and Gram-negative pathogens. Two compounds displayed potent activity (2-16 mg/L) against multi-drug resistant Gram-positive organisms, including methicillin resistant, vancomycin-intermediate, vancomycin-resistant Staphylococcus aureus (MRSA, VISA, VRSA) and vancomycin-resistant enterococci (VRE). Only one of these agents possessed moderate activity (16 -32 mg/L) against Gram-negative strains. An examination of the cytotoxicity of these agents revealed that they displayed low toxicity (40-50 mg/L) against mammalian cells and very low hemolytic activity (2-7%). Taken together, these studies suggest that thieno[2,3-d]pyrimidinediones are interesting scaffolds for the development of novel Gram-positive antibacterial agents. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.02.035