7-[(4-Methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione | 1132671-67-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 7-[(4-Methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione
• 英文别名: 7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione
• CAS: 1132671-67-0
• 化学式: C₂₄H₂₀N₂O₃S
• 分子量: 416.5
• InChiKey: LUWHQDBSWLJOFG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.74
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  60.33
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-硫代乙内酰脲 、 7-[(4-Methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione 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)-9-(4-oxo-2-thioxothiazolidin-5-ylidene)-3-phenyl-6,7,8,9-tetrahydrothieno[2',3':4,5]pyrrolo[2,3-c]azepin-5(4H)-one
  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：

  5-Phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione 、 4-甲氧基溴苄 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 生成 7-[(4-Methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione
  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