ethyl 4-oxo-3-phenyl-2-thioxo-1,2,3,4,5,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(6H)-carboxylate | 724733-05-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: ethyl 4-oxo-3-phenyl-2-thioxo-1,2,3,4,5,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(6H)-carboxylate
• 英文别名: Ethyl 3-oxo-4-phenyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• CAS: 724733-05-5
• 化学式: C₁₈H₁₇N₃O₃S₂
• 分子量: 387.483
• InChiKey: JHADFSXAPWJCDB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  122
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ethyl 4-oxo-3-phenyl-2-thioxo-1,2,3,4,5,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(6H)-carboxylate 在 sodium hydroxide 、 三氯氧磷 作用下， 反应 31.0h， 生成 ethyl 5-oxo-4-phenyl-1,2,4,5,6,9-hexahydropyrido[4',3':4,5]thieno[2,3-d]imidazo[2,1-b]pyrimidine-8(7H)-carboxylate
  参考文献：
  名称：

  Heterocyclization of Orthoaminoester and Orthoamino-nitrile-thieno[2, 3-c]pyridine: The Facile Synthesis of Fused Pyridothienopyrimidines

  摘要：

  A highly efficient and versatile synthetic approach to the synthesis of pyrido[4',3':4,5]thieno[2,3-d]pyrimidines (4, 14, 15, 21) and their heterofused (e.g., triazolo-, triazino-, imidazo-, and tetrazolo-) pyridothienopyrimidines (5-9, 16, 17, 22-24) is described utilizing 2-amino-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-6-carboxylic acid ethyl ester (2) and diethyl 2-isothiocyanate-4,5,6,7-tetraltydrotltieno[2,3-c]pyridine-3,6-dicarboxylate (10) as starting materials.

  DOI：

  10.1080/10426500500263748
• 作为产物：
  描述：

  diethyl 2-isothiocyanate-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3,6-dicarboxylate 在 sodium ethanolate 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 3.0h， 生成 ethyl 4-oxo-3-phenyl-2-thioxo-1,2,3,4,5,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(6H)-carboxylate
  参考文献：
  名称：

  Heterocyclization of Orthoaminoester and Orthoamino-nitrile-thieno[2, 3-c]pyridine: The Facile Synthesis of Fused Pyridothienopyrimidines

  摘要：

  A highly efficient and versatile synthetic approach to the synthesis of pyrido[4',3':4,5]thieno[2,3-d]pyrimidines (4, 14, 15, 21) and their heterofused (e.g., triazolo-, triazino-, imidazo-, and tetrazolo-) pyridothienopyrimidines (5-9, 16, 17, 22-24) is described utilizing 2-amino-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-6-carboxylic acid ethyl ester (2) and diethyl 2-isothiocyanate-4,5,6,7-tetraltydrotltieno[2,3-c]pyridine-3,6-dicarboxylate (10) as starting materials.

  DOI：

  10.1080/10426500500263748