methyl 2-{[3-cyano-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: methyl 2-{[3-cyano-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate
• 英文别名: (3-Cyano-4-thiophen-2-yl-5,6,7,8-tetrahydro-quinolin-2-ylsulfanyl)-acetic acid methyl ester；methyl 2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetate
• 化学式: C₁₇H₁₆N₂O₂S₂
• 分子量: 344.458
• InChiKey: CGNLDABFXHAVLA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  117
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-cyano-3-thiophen-2-yl-thioacrylamide 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 25.5h， 生成 methyl 2-{[3-cyano-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate
  参考文献：
  名称：

  Multicomponent synthesis of 2-(alkylsulfanyl)-4-[furan-2-yl-(or thiophen-2-yl)]-5,6,7,8-tetrahydroquinoline-3-carbonitriles

  摘要：

  Substituted 2-(alkylsulfanyl)-4-[furan-2-yl(or thiophen-2-yl)]-5,6,7,8-tetrahydroquinoline-3-carbonitriles were synthesized by condensation of furfural or thiophene-2-carbaldehyde with 2-cyanoethanethioamide, 1-(cyclohex-1-en-1-yl)pyrrolidine, and alkyl halides. The structure of methyl 2-{[3-cyano-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate was determined by X-ray analysis.

  DOI：

  10.1134/s1070428015060081

文献信息

• Single stage synthesis of 2-alkylthio(seleno)-4-hetaryl-3-cyano-5,6,7,8-tetrahydroquinolines
  作者：V. D. Dyachenko、V. P. Litvinov

  DOI：10.1007/bf02290871

  日期：1997.10
• Multicomponent synthesis of 2-(alkylsulfanyl)-4-[furan-2-yl-(or thiophen-2-yl)]-5,6,7,8-tetrahydroquinoline-3-carbonitriles
  作者：V. D. Dyachenko、V. N. Nesterov、S. V. Dyachenko、A. V. Chernykh

  DOI：10.1134/s1070428015060081

  日期：2015.6

  Substituted 2-(alkylsulfanyl)-4-[furan-2-yl(or thiophen-2-yl)]-5,6,7,8-tetrahydroquinoline-3-carbonitriles were synthesized by condensation of furfural or thiophene-2-carbaldehyde with 2-cyanoethanethioamide, 1-(cyclohex-1-en-1-yl)pyrrolidine, and alkyl halides. The structure of methyl 2-[3-cyano-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate was determined by X-ray analysis.