3-chloro-N-[2-[[(4-fluorophenyl)amino]carbonyl]-4-methylphenyl]benzo[b]thiophene-2-carboxamide | 216985-39-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 3-chloro-N-[2-[[(4-fluorophenyl)amino]carbonyl]-4-methylphenyl]benzo[b]thiophene-2-carboxamide
• 英文别名: 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
• CAS: 216985-39-6
• 化学式: C₂₃H₁₆ClFN₂O₂S
• 分子量: 438.91
• InChiKey: FBPXLHRHDPRVOH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  86.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-氯苯并(B)噻吩-2-羧酸 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.83h， 生成 3-chloro-N-[2-[[(4-fluorophenyl)amino]carbonyl]-4-methylphenyl]benzo[b]thiophene-2-carboxamide
  参考文献：
  名称：

  Neutral inhibitors of the serine protease factor Xa

  摘要：

  A neutral inhibitor of the serine protease factor Xa was identified via a high throughput screen of a commercial library. The initial lead 1 demonstrated reversible and competitive inhibition kinetics for factor Xa and possessed a high degree of selectivity versus other related serine proteases. Initial modeling efforts and the generation of a series of analogues of 1 are described. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00312-2

文献信息

• Neutral inhibitors of the serine protease factor Xa
  作者：William D. Shrader、Wendy B. Young、Paul A. Sprengeler、Joan C. Sangalang、Kyle Elrod、Grant Carr

  DOI：10.1016/s0960-894x(01)00312-2

  日期：2001.7

  A neutral inhibitor of the serine protease factor Xa was identified via a high throughput screen of a commercial library. The initial lead 1 demonstrated reversible and competitive inhibition kinetics for factor Xa and possessed a high degree of selectivity versus other related serine proteases. Initial modeling efforts and the generation of a series of analogues of 1 are described. (C) 2001 Elsevier Science Ltd. All rights reserved.