ethyl 2,4-dithioxo-1,2,3,4,5,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(6H)-carboxylate | 724704-22-7

• 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 2,4-dithioxo-1,2,3,4,5,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(6H)-carboxylate
• 英文别名: ethyl 2,4-dithioxo-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate；ethyl 3,5-bis(sulfanylidene)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• CAS: 724704-22-7
• 化学式: C₁₂H₁₃N₃O₂S₃
• 分子量: 327.452
• InChiKey: LEXVZKDZCWMBLR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  146
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ethyl 2,4-dithioxo-1,2,3,4,5,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(6H)-carboxylate 、 碘甲烷 在 sodium hydroxide 作用下， 反应 1.0h， 以86%的产率得到ethyl 2,4-bis(methylthio)-5,8-dihydropyrido[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
• 作为产物：
  描述：

  N-乙氧羰基-4-哌啶酮 在 吗啉 、 氢氧化钾 、 sulfur 作用下， 以 乙醇 为溶剂， 反应 5.0h， 生成 ethyl 2,4-dithioxo-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