3-(4-nitrobenzoylmetilthio)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide | 1380610-96-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(4-nitrobenzoylmetilthio)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
• 英文别名: 3-[2-(4-Nitrophenyl)-2-oxoethyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide；3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
• CAS: 1380610-96-7
• 化学式: C₂₄H₂₁N₃O₄S
• 分子量: 447.514
• InChiKey: MIMCNTWPNNYJMK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  144
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-thioxo-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxamide 、 2-溴-4'-硝基苯乙酮 在 potassium hydroxide 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 以70%的产率得到3-(4-nitrobenzoylmetilthio)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
  参考文献：
  名称：

  Synthesis and transformations of new 3-oxo(thioxo)-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid derivatives

  摘要：

  By condensation of 2-benzoyl-1-(morpholin-4-yl)-1-cyanohexene with cyanoacetanilides and monothiomalonodiamide the corresponding 2-substituted 3-oxo-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitriles and 3-thioxo-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxamide were obtained. The latter was used in the synthesis of 3-alkylthio-1-phenyl-5,6,7,8-hexahydroisoquinoline-4-carboxamides and 3,3-dimethyl-1-oxo-6-phenyl-1,2,7,8,9,10-hexahydro-3H-[1,3]thiazino[6,5-c]isoquinoline.

  DOI：

  10.1134/s1070363212040160

文献信息

• Synthesis and transformations of new 3-oxo(thioxo)-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid derivatives
  作者：I. V. Dyachenko、M. V. Vovk

  DOI：10.1134/s1070363212040160

  日期：2012.4

  By condensation of 2-benzoyl-1-(morpholin-4-yl)-1-cyanohexene with cyanoacetanilides and monothiomalonodiamide the corresponding 2-substituted 3-oxo-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitriles and 3-thioxo-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxamide were obtained. The latter was used in the synthesis of 3-alkylthio-1-phenyl-5,6,7,8-hexahydroisoquinoline-4-carboxamides and 3,3-dimethyl-1-oxo-6-phenyl-1,2,7,8,9,10-hexahydro-3H-[1,3]thiazino[6,5-c]isoquinoline.