3-(5-{2-[5-(2-Methoxycarbonyl-ethyl)-thiophen-2-yl]-2-oxo-acetyl}-thiophen-2-yl)-propionic acid methyl ester | 476635-84-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 3-(5-{2-[5-(2-Methoxycarbonyl-ethyl)-thiophen-2-yl]-2-oxo-acetyl}-thiophen-2-yl)-propionic acid methyl ester
• CAS: 476635-84-4
• 化学式: C₁₈H₁₈O₆S₂
• 分子量: 394.469
• InChiKey: CJXLZZALLKBEPA-UHFFFAOYSA-N

物化性质

• 沸点：
  540.6±50.0 °C(Predicted)
• 密度：
  1.323±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.09
• 重原子数：
  26.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  86.74
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  3-(5-{2-[5-(2-Methoxycarbonyl-ethyl)-thiophen-2-yl]-2-oxo-acetyl}-thiophen-2-yl)-propionic acid methyl ester 在 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 5.0h， 生成 3-(5-{3-[5-(2-Carboxy-ethyl)-thiophen-2-yl]-benzo[g]quinoxalin-2-yl}-thiophen-2-yl)-propionic acid
  参考文献：
  名称：

  Synthesis of selective SRPK-1 inhibitors: Novel tricyclic quinoxaline derivatives

  摘要：

  SR protein-specific kinase-1 (SRPK-1) has been identified as a validated target for hepatitis B virus (HBV). A series of novel tricyclic quinoxaline derivatives was designed and synthesised as potential kinase inhibitory antiviral agents and was found to be active and selective for SRPK-1 kinase. Most of these novel compounds have drug-like properties according to experimentally determined Log P and Log S values. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.04.064
• 作为产物：
  描述：

  3-(2-噻吩)丙酸 在 三氯化铝 、 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 3-(5-{2-[5-(2-Methoxycarbonyl-ethyl)-thiophen-2-yl]-2-oxo-acetyl}-thiophen-2-yl)-propionic acid methyl ester
  参考文献：
  名称：

  Synthesis of selective SRPK-1 inhibitors: Novel tricyclic quinoxaline derivatives

  摘要：

  SR protein-specific kinase-1 (SRPK-1) has been identified as a validated target for hepatitis B virus (HBV). A series of novel tricyclic quinoxaline derivatives was designed and synthesised as potential kinase inhibitory antiviral agents and was found to be active and selective for SRPK-1 kinase. Most of these novel compounds have drug-like properties according to experimentally determined Log P and Log S values. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.04.064