3-thioxo-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxamide | 1380610-90-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-thioxo-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxamide
• 英文别名: 3-Thioxo-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxamide；1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxamide
• CAS: 1380610-90-1
• 化学式: C₁₆H₁₆N₂OS
• 分子量: 284.382
• InChiKey: PTQOTBYZCUNCMF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  87.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-thioxo-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxamide 、 丙酮 在 盐酸 作用下， 以 水 为溶剂， 以75%的产率得到3,3-dimethyl-1-oxo-6-phenyl-1,2,7,8,9,10-hexahydro-3H-[1,3]thiazino[6,5-c]isoquinoline
  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
• 作为产物：
  描述：

  2-氨基甲酰基硫代乙酰胺 、 1-Morpholino-2-benzoyl-cyclohexen 在 sodium ethanolate 、 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 49.5h， 以69%的产率得到3-thioxo-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-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