3-{[2-(2,4-Dichlorophenyl)-2-oxoethyl]sulfanyl}-1-(thiophen-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile | 444144-01-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-{[2-(2,4-Dichlorophenyl)-2-oxoethyl]sulfanyl}-1-(thiophen-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• 英文别名: 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• CAS: 444144-01-8
• 化学式: C₂₂H₁₆Cl₂N₂OS₂
• 分子量: 459.42
• InChiKey: VEGCESNHPAKBKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  107
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-{[2-(2,4-Dichlorophenyl)-2-oxoethyl]sulfanyl}-1-(thiophen-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 在 氢氧化钾 、 水 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以90%的产率得到3-amino-2-(2,4-dichlorobenzoyl)-5-(2-thienyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline
  参考文献：
  名称：

  摘要：

  By condensation of 2-(2-thenoyl)-1-cyclohexanone with cyanothioacetamide a new compound of a series of chalcogen-containing isoquinolines with a thiophene fragment in its structure was prepared. It was demonstrated that alkylation of the compound with haloalkanes and their derivatives, in particular with those having electron-withdrawing substituents furnished 3-alkylthio-4-cyano-5,6,7,8-tetrahydroisoquinolines. Some of the latter underwent cyclization into 3-amino-2-R-5-(2-thienyl)-6,7,8,9-tetrahydrothieno[2,3-c]-isoquinoline.

  DOI：

  10.1023/a:1022522420258
• 作为产物：
  描述：

  2-(2-thenoyl)-1-cyclohexanone 在 氢氧化钾 、 三乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 3-{[2-(2,4-Dichlorophenyl)-2-oxoethyl]sulfanyl}-1-(thiophen-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
  参考文献：
  名称：

  摘要：

  By condensation of 2-(2-thenoyl)-1-cyclohexanone with cyanothioacetamide a new compound of a series of chalcogen-containing isoquinolines with a thiophene fragment in its structure was prepared. It was demonstrated that alkylation of the compound with haloalkanes and their derivatives, in particular with those having electron-withdrawing substituents furnished 3-alkylthio-4-cyano-5,6,7,8-tetrahydroisoquinolines. Some of the latter underwent cyclization into 3-amino-2-R-5-(2-thienyl)-6,7,8,9-tetrahydrothieno[2,3-c]-isoquinoline.

  DOI：

  10.1023/a:1022522420258