7-[(4-Methoxyphenyl)methyl]-9,13-dioxo-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carboxamide | 1132671-65-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 7-[(4-Methoxyphenyl)methyl]-9,13-dioxo-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carboxamide
• 英文别名: 7-[(4-methoxyphenyl)methyl]-9,13-dioxo-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carboxamide
• CAS: 1132671-65-8
• 化学式: C₁₉H₁₇N₃O₄S
• 分子量: 383.428
• InChiKey: FHIBVVZEJRLZLH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.17
• 重原子数：
  27.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  103.42
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2-硫代乙内酰脲 、 7-[(4-Methoxyphenyl)methyl]-9,13-dioxo-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carboxamide 在 吡啶 、 四氯化钛 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 生成 4-(4-methoxybenzyl)-5-oxo-9-(5-oxo-2-thioxoimidazolidin-4-ylidene)-4,5,6,7,8,9-hexahydrothieno[2',3':4,5]pyrrolo[2,3-c]azepine-3-carboxamide
  参考文献：
  名称：

  Synthesis and CHK1 inhibitory potency of Hymenialdisine analogues

  摘要：

  A series of thieno[3,2-b]pyrroloazepinones derivatives related to Hymenialdisine were prepared and tested for CHK1 inhibitory activity. Nanomolar inhibitions were achieved when electron-withdrawing substituents were introduced at position 3 of the thiophene ring. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.001
• 作为产物：
  描述：

  C₁₁H₉N₃O₃S 、 4-甲氧基溴苄 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 生成 7-[(4-Methoxyphenyl)methyl]-9,13-dioxo-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-5-carboxamide
  参考文献：
  名称：

  Synthesis and CHK1 inhibitory potency of Hymenialdisine analogues

  摘要：

  A series of thieno[3,2-b]pyrroloazepinones derivatives related to Hymenialdisine were prepared and tested for CHK1 inhibitory activity. Nanomolar inhibitions were achieved when electron-withdrawing substituents were introduced at position 3 of the thiophene ring. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.001