Ethyl 4-({[5-cyano-4-(furan-2-yl)-2-methyl-6-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)-1,4-dihydropyridin-3-yl]carbonyl}amino)benzoate | 889827-06-9

• 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: Ethyl 4-({[5-cyano-4-(furan-2-yl)-2-methyl-6-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)-1,4-dihydropyridin-3-yl]carbonyl}amino)benzoate
• 英文别名: ethyl 4-[[5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
• CAS: 889827-06-9
• 化学式: C₃₀H₂₈N₄O₅S
• 分子量: 556.642
• InChiKey: ITGMBWLGNCZYIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  40
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  159
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-furfurylidenecyanothioacetamide 在 potassium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 52.0h， 生成 Ethyl 4-({[5-cyano-4-(furan-2-yl)-2-methyl-6-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)-1,4-dihydropyridin-3-yl]carbonyl}amino)benzoate
  参考文献：
  名称：

  Synthesis, Structure, and Analgesic Activity of 4-(5-Cyano-{4-(fur-2-yl)-1,4-dihydropyridin-3-yl}carboxamido)benzoic Acids Ethyl Esters

  摘要：

  containing fragments of anestesin and 4-(2-furyl)-1,4-dihydronicotinonitrile have been obtained starting from diketene, ethyl 4-aminobenzoate, cyanothioacetamide, and furfural. The obtained compounds have been investigated for the analgesic activity in vivo (rats) in the orofacial trigeminal pain and acetic acid induced writhing tests. The compounds exhibiting analgesic effect superior to that of the reference

  DOI：

  10.1134/s1070363221120306

文献信息

• Synthesis, Structure, and Analgesic Activity of 4-(5-Cyano-{4-(fur-2-yl)-1,4-dihydropyridin-3-yl}carboxamido)benzoic Acids Ethyl Esters
  作者：D. S. Krivokolysko、V. V. Dotsenko、E. Yu. Bibik、A. V. Myazina、S. G. Krivokolysko、V. K. Vasilin、A. A. Pankov、N. A . Aksenov、I. V. Aksenova

  DOI：10.1134/s1070363221120306

  日期：2021.12

  containing fragments of anestesin and 4-(2-furyl)-1,4-dihydronicotinonitrile have been obtained starting from diketene, ethyl 4-aminobenzoate, cyanothioacetamide, and furfural. The obtained compounds have been investigated for the analgesic activity in vivo (rats) in the orofacial trigeminal pain and acetic acid induced writhing tests. The compounds exhibiting analgesic effect superior to that of the reference