3-Quinolinecarboxylic acid,6-benzo[b]thien-3-yl-1,2-dihydro-4-hydroxy-2-oxo-, methyl ester | 479622-06-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 3-Quinolinecarboxylic acid,6-benzo[b]thien-3-yl-1,2-dihydro-4-hydroxy-2-oxo-, methyl ester
• 英文别名: 6-Benzo[b]thiophen-3-yl-4-hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic acid methyl ester
• CAS: 479622-06-5
• 化学式: C₁₉H₁₃NO₄S
• 分子量: 351.383
• InChiKey: BSBCPADSRNXLIT-UHFFFAOYSA-N

物化性质

• 沸点：
  636.6±55.0 °C(Predicted)
• 密度：
  1.454±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  25.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  79.39
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  8-(4-Aminophenoxy)octanoic acid 、 3-Quinolinecarboxylic acid,6-benzo[b]thien-3-yl-1,2-dihydro-4-hydroxy-2-oxo-, methyl ester 以 xylene 为溶剂， 生成 8-{4-[(6-Benzo[b]thiophen-3-yl-4-hydroxy-2-oxo-1,2-dihydro-quinoline-3-carbonyl)-amino]-phenoxy}-octanoic acid
  参考文献：
  名称：

  Design, synthesis and In vitro evaluation of potent, novel, small molecule inhibitors of plasminogen activator inhibitor-1

  摘要：

  We have synthesized and evaluated a series of tetramic acid-based and hydroxvquinolinone-based inhibitors of plasminogen activator inhibitor-1 (PAI-1). These studies resulted in the identification of several compounds which showed excellent potency against PAI-1. The design, synthesis and SAR of these compounds are described. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00078-1
• 作为产物：
  描述：

  Benzoic acid,5-benzo[b]thien-3-yl-2-[(3-methoxy-1,3-dioxopropyl)amino]-, methylester 在 sodium methylate 作用下， 以 甲醇 为溶剂， 生成 3-Quinolinecarboxylic acid,6-benzo[b]thien-3-yl-1,2-dihydro-4-hydroxy-2-oxo-, methyl ester
  参考文献：
  名称：

  Design, synthesis and In vitro evaluation of potent, novel, small molecule inhibitors of plasminogen activator inhibitor-1

  摘要：

  We have synthesized and evaluated a series of tetramic acid-based and hydroxvquinolinone-based inhibitors of plasminogen activator inhibitor-1 (PAI-1). These studies resulted in the identification of several compounds which showed excellent potency against PAI-1. The design, synthesis and SAR of these compounds are described. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00078-1