3-{3-[3-Methoxy-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-thioureido}-5-phenyl-thiophene-2-carboxylic acid methyl ester | 515879-21-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-{3-[3-Methoxy-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-thioureido}-5-phenyl-thiophene-2-carboxylic acid methyl ester
• 英文别名: methyl 3-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioylamino]-5-phenylthiophene-2-carboxylate
• CAS: 515879-21-7
• 化学式: C₂₆H₂₉N₃O₄S₂
• 分子量: 511.666
• InChiKey: QMAOALNQGQCVRG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  35
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  132
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-{3-[3-Methoxy-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-thioureido}-5-phenyl-thiophene-2-carboxylic acid methyl ester 在 镍 、 potassium carbonate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 3-[3-Methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4(3H)-one
  参考文献：
  名称：

  Discovery of potent and stable conformationally constrained analogues of the MCH R1 antagonist SB-568849

  摘要：

  A strategy of systematically targeting more rigid analogues of the known MCH R1 receptor antagonist, SB-568849, serendipitously uncovered a binding mode accessible to N-aryl-phthalimide ligands. Optimisation to improve the stability of this compound class led to the discovery of novel N-aryl-quinazolinones, benzotriazinones and thienopyrimidinones as selective ligands with good,affinity for human melanin-concentrating hormone receptor 1. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.061
• 作为产物：
  描述：

  3-氨基-5-苯基噻吩-2-甲酸甲酯 以 二氯甲烷 为溶剂， 生成 3-{3-[3-Methoxy-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-thioureido}-5-phenyl-thiophene-2-carboxylic acid methyl ester
  参考文献：
  名称：

  Discovery of potent and stable conformationally constrained analogues of the MCH R1 antagonist SB-568849

  摘要：

  A strategy of systematically targeting more rigid analogues of the known MCH R1 receptor antagonist, SB-568849, serendipitously uncovered a binding mode accessible to N-aryl-phthalimide ligands. Optimisation to improve the stability of this compound class led to the discovery of novel N-aryl-quinazolinones, benzotriazinones and thienopyrimidinones as selective ligands with good,affinity for human melanin-concentrating hormone receptor 1. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.061

文献信息

• Lactam derivatives as antagonists for human 11cby receptors
  申请人：Armstrong Anne Sula

  公开号：US20050059651A1

  公开（公告）日：2005-03-17

  The invention provides compounds of formula (I) a salt, or solvate thereof.

  该发明提供了式(I)的化合物，其盐或溶剂。
• Novel Lactam Derivatives
  申请人：Armstrong Anne Sula

  公开号：US20060287321A1

  公开（公告）日：2006-12-21

  The invention thus provides compounds of formula (I) a salt, or solvate thereof.

  该发明因此提供了公式(I)的化合物，其盐或溶剂。
• LACTAM DERIVATIVES AS ANTAGONISTS FOR HUMAN 11CBY RECEPTORS
  申请人：SMITHKLINE BEECHAM PLC

  公开号：EP1436267A1

  公开（公告）日：2004-07-14
• US7220777B2
  申请人：——

  公开号：US7220777B2

  公开（公告）日：2007-05-22
• [EN] LACTAM DERIVATIVES AS ANTAGONISTS FOR HUMAN 11CBY RECEPTORS<br/>[FR] NOUVEAUX DERIVES DE LACTAM
  申请人：SMITHKLINE BEECHAM PLC

  公开号：WO2003033480A1

  公开（公告）日：2003-04-24

  The invention thus provides compounds of formula (I), a salt, or solvate thereof.