1-methyl-3-[2-(4-chlorophenyl)-2-oxoethylthio]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile | 315246-99-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-methyl-3-[2-(4-chlorophenyl)-2-oxoethylthio]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• 英文别名: 3-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile；3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• CAS: 315246-99-2
• 化学式: C₁₉H₁₇ClN₂OS
• mdl: MFCD00473135
• 分子量: 356.876
• InChiKey: WQNNATGCMZUQBE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  79
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile 在 sodium ethanolate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.17h， 生成 1-methyl-3-[2-(4-chlorophenyl)-2-oxoethylthio]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
  参考文献：
  名称：

  Synthesis of the functionally 4-substituted 1-methyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinolines by SNVin reaction of 2-acetyl-1-(N-morpholinyl)cyclohexene with malonothio(dithio)amides

  摘要：

  4-Carbamoyl(thiocarbamoyl)-3-thioxo-2,3,5,6,7,8-hexahydroisoquinolines were synthesized by the S(N)Vin reaction of 2-acetyl-1-(N-morpholinyl)acetylcyclohexene with malonothio(dithio)amides. The cyclocondensation direction was confirmed with the X-ray diffraction analysis of 1-methyl-3-methylthio-5,6,7,8-tetrahydroisoquinoline-4-carboxamide.

  DOI：

  10.1134/s1070363212020156

文献信息

• Synthesis of the functionally 4-substituted 1-methyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinolines by SNVin reaction of 2-acetyl-1-(N-morpholinyl)cyclohexene with malonothio(dithio)amides
  作者：I. V. Dyachenko、M. V. Vovk

  DOI：10.1134/s1070363212020156

  日期：2012.2

  4-Carbamoyl(thiocarbamoyl)-3-thioxo-2,3,5,6,7,8-hexahydroisoquinolines were synthesized by the S(N)Vin reaction of 2-acetyl-1-(N-morpholinyl)acetylcyclohexene with malonothio(dithio)amides. The cyclocondensation direction was confirmed with the X-ray diffraction analysis of 1-methyl-3-methylthio-5,6,7,8-tetrahydroisoquinoline-4-carboxamide.