5-Cyano-4-(3-hydroxy-4-methoxy-phenyl)-2-phenyl-6-thioxo-1,6-dihydro-pyridine-3-carboxylic acid ethyl ester | 435333-31-6

• 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: 5-Cyano-4-(3-hydroxy-4-methoxy-phenyl)-2-phenyl-6-thioxo-1,6-dihydro-pyridine-3-carboxylic acid ethyl ester
• 英文别名: ethyl 5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate
• CAS: 435333-31-6
• 化学式: C₂₂H₁₈N₂O₄S
• 分子量: 406.462
• InChiKey: VWRXSTYIHCHONW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  124
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  5-Cyano-4-(3-hydroxy-4-methoxy-phenyl)-2-phenyl-6-thioxo-1,6-dihydro-pyridine-3-carboxylic acid ethyl ester 在 氢氧化钾 、 氨 作用下， 以 甲醇 、 丙酮 为溶剂， 生成 5-Cyano-4-(3-hydroxy-4-methoxy-phenyl)-2-phenyl-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-ylsulfanyl)-nicotinic acid ethyl ester
  参考文献：
  名称：

  Synthesis of thiopyridines and their hydrogenated thioglycosides via piperidinium salts

  摘要：

  The synthesis of several new thiopyridines and their hydrogenated thioglycosides via the reaction of piperidinium salts of dihydropyridinethiones with alpha-halogeno sugars is described. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(01)01242-x
• 作为产物：
  描述：

  苯甲酰乙酸乙酯 、 (E)-2-Cyano-3-(3-hydroxy-4-methoxy-phenyl)-thioacrylamide 在 哌啶 作用下， 以 乙醇 为溶剂， 反应 6.0h， 以58%的产率得到5-Cyano-4-(3-hydroxy-4-methoxy-phenyl)-2-phenyl-6-thioxo-1,6-dihydro-pyridine-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Synthesis of thiopyridines and their hydrogenated thioglycosides via piperidinium salts

  摘要：

  The synthesis of several new thiopyridines and their hydrogenated thioglycosides via the reaction of piperidinium salts of dihydropyridinethiones with alpha-halogeno sugars is described. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(01)01242-x