2-[4-(4-Bromo-phenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl]-acetamide

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-[4-(4-Bromo-phenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl]-acetamide
• 英文别名: 2-{[4-(4-Bromophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide；2-[[4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• 化学式: C₁₄H₁₂BrN₃O₂S
• 分子量: 366.238
• InChiKey: ORSWFJLVESAUIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  121
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  氯乙酰胺 、 alkaline earth salt of/the/ methylsulfuric acid 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 以81%的产率得到2-[4-(4-Bromo-phenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl]-acetamide
  参考文献：
  名称：

  Synthesis, properties, and structures of ammonium 4-aryl-5-cyano-2-oxo-1,2,3,4-tetrahydropyridine-6-thiolates

  摘要：

  The reaction of arylcyanomethylenethioacetamides with Meldrum acid gave Michael adducts as ammonium salts. When heated in alcohol, these salts undergo cyclization to ammonium 4-aryl-5-cyano-2-oxo-1,2,3,4-tetrahydropyridine-6-thiolates. The structure of N-methylmorpholinium 4-(2'-chlorophenyl)-5-cyano-2-oxo-1,2,3,4-tetrahydropyridine-6-thiolate was established by X-ray structural analysis.

  DOI：

  10.1007/bf02496132

文献信息

• Synthesis, properties, and structures of ammonium 4-aryl-5-cyano-2-oxo-1,2,3,4-tetrahydropyridine-6-thiolates
  作者：V. N. Nesterov、S. G. Krivokolysko、V. V. Dotsenko、V. P. Litvinov

  DOI：10.1007/bf02496132

  日期：1997.5

  The reaction of arylcyanomethylenethioacetamides with Meldrum acid gave Michael adducts as ammonium salts. When heated in alcohol, these salts undergo cyclization to ammonium 4-aryl-5-cyano-2-oxo-1,2,3,4-tetrahydropyridine-6-thiolates. The structure of N-methylmorpholinium 4-(2'-chlorophenyl)-5-cyano-2-oxo-1,2,3,4-tetrahydropyridine-6-thiolate was established by X-ray structural analysis.