ethyl 2-(5-benzoyl-3-nitro-2-thienylthio)acetate | 213402-38-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ethyl 2-(5-benzoyl-3-nitro-2-thienylthio)acetate
• 英文别名: ethyl 2-(5-benzoyl-3-nitrothiophen-2-yl)sulfanylacetate
• CAS: 213402-38-1
• 化学式: C₁₅H₁₃NO₅S₂
• 分子量: 351.404
• InChiKey: HQEPMOLLXGMQBO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.54
• 重原子数：
  23.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  86.51
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  ethyl 2-(5-benzoyl-3-nitro-2-thienylthio)acetate 在 三乙基硅烷 、 lithium aluminium tetrahydride 、 铁粉 、 溶剂黄146 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 水 、 三氟乙酸 为溶剂， 反应 79.0h， 生成 6-benzyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2,3-dihydrothieno[2,3-b][1,4]thiazine-1-carboxamide
  参考文献：
  名称：

  Studies on the Chemistry of Thienoannelated O,N- and S,N-Containing Heterocycles. Part 19[1]: Thieno[2,3-b][1,4]thiazines with Calcium Antagonistic and Potassium Opening Activities

  摘要：

  In this study novel substituted 6-benzyl-thieno[2,3-b] [1,4]thiazines with an urea moiety were synthesized. Structural modifications of the amino side chain were carried out with the aim of finding tissue specific compounds. The effects on papillary muscles, right atria, aortic strips, and terminal ilea were investigated. Compounds 10c and 10d showed the most potent negative inotropic effect. The calcium antagonism of all derivatives occurred in a non-competitive manner, which may indicate that they also have potassium channel opening activities.

  DOI：

  10.1002/(sici)1521-4184(200002)333:2/3<58::aid-ardp58>3.0.co;2-l
• 作为产物：
  描述：

  (5-Chlor-4-nitro-2-thienyl)-phenylmethanon 、 巯基乙酸乙酯 在 potassium carbonate 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以85%的产率得到ethyl 2-(5-benzoyl-3-nitro-2-thienylthio)acetate
  参考文献：
  名称：

  Studies on the Chemistry of Thienoannelated O,N- and S,N-Containing Heterocycles. Part 19[1]: Thieno[2,3-b][1,4]thiazines with Calcium Antagonistic and Potassium Opening Activities

  摘要：

  In this study novel substituted 6-benzyl-thieno[2,3-b] [1,4]thiazines with an urea moiety were synthesized. Structural modifications of the amino side chain were carried out with the aim of finding tissue specific compounds. The effects on papillary muscles, right atria, aortic strips, and terminal ilea were investigated. Compounds 10c and 10d showed the most potent negative inotropic effect. The calcium antagonism of all derivatives occurred in a non-competitive manner, which may indicate that they also have potassium channel opening activities.

  DOI：

  10.1002/(sici)1521-4184(200002)333:2/3<58::aid-ardp58>3.0.co;2-l