3-[4-oxo-2-thioxo-1,4-dihydro-1H-benzofuro[3,2-d]pyrimidin-3(2H)-yl]-propanoic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: 3-[4-oxo-2-thioxo-1,4-dihydro-1H-benzofuro[3,2-d]pyrimidin-3(2H)-yl]-propanoic acid
• 英文别名: 3-(4-oxo-2-thioxo-1,4-dihydro[1]benzofuro[3,2-d]pyrimidin-3(2H)-yl)propanoic acid；3-(4-oxo-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-3-yl)propanoic acid
• 化学式: C₁₃H₁₀N₂O₄S
• 分子量: 290.299
• InChiKey: WEXCKJAGXYRKFJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  115
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-氨基苯并呋喃-2-甲酸乙酯 在 三乙胺 作用下， 以 氯仿 、 水 、 异丙醇 为溶剂， 反应 4.0h， 生成 3-[4-oxo-2-thioxo-1,4-dihydro-1H-benzofuro[3,2-d]pyrimidin-3(2H)-yl]-propanoic acid
  参考文献：
  名称：

  Synthesis of 3‐Substituted 2‐Thioxo‐2,3‐dihydro‐1H‐benzofuro[3,2‐d] pyrimidin‐4(1H)‐ones

  摘要：

  With the purpose of searching for new biologically active compounds, a method of synthesis of new heterocyclic systems [ 3-alkyl(aryl)-2-thioxo-2,3-dihydro-1H-benzofuro[3,2-d]pyrimidin-4(1H)-ones] has been developed. The method is based on the interaction of ethyl 3-isothiocyanato-1-benzofurane-2-carboxylate in 2-propanol with amines in the presence of an equimolecular quantity of triethylamine.

  DOI：

  10.1080/00397910701462831

文献信息

• Synthesis of 3‐Substituted 2‐Thioxo‐2,3‐dihydro‐1<i>H</i>‐benzofuro[3,2‐<i><b>d</b></i>] pyrimidin‐4(1<i>H</i>)‐ones
  作者：Olena V. Il'chenko、Oleg V. Zaremba、Sergiy M. Kovalenko、Aliaksandr A. Sherakov、Valentin P. Chernykh

  DOI：10.1080/00397910701462831

  日期：2007.8

  With the purpose of searching for new biologically active compounds, a method of synthesis of new heterocyclic systems [ 3-alkyl(aryl)-2-thioxo-2,3-dihydro-1H-benzofuro[3,2-d]pyrimidin-4(1H)-ones] has been developed. The method is based on the interaction of ethyl 3-isothiocyanato-1-benzofurane-2-carboxylate in 2-propanol with amines in the presence of an equimolecular quantity of triethylamine.