5-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazine-1-carbonyl)-2-isobutyrylamino-4-methyl-thiophene-3-carboxylic acid tert-butyl ester | 242486-51-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: 5-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazine-1-carbonyl)-2-isobutyrylamino-4-methyl-thiophene-3-carboxylic acid tert-butyl ester
• 英文别名: Tert-butyl 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
• CAS: 242486-51-7
• 化学式: C₂₇H₃₅N₃O₆S
• 分子量: 529.657
• InChiKey: YBRWSNKYLDPMHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  37
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  126
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  5-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazine-1-carbonyl)-2-isobutyrylamino-4-methyl-thiophene-3-carboxylic acid tert-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 5-[4-(1,3-Benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid
  参考文献：
  名称：

  Practical synthesis of tetrasubstituted thiophenes for use in compound libraries

  摘要：

  Tetrasubstituted thiophenes, obtained by optimizing the multi-component reaction originally developed by Gewald, served as key templates for structural diversification and semi-automated library synthesis. Conditions were developed to carry out Gewald's reaction at room temperature and in high yield. (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)01108-9
• 作为产物：
  描述：

  2-benzyl 4-(tert-butyl) 5-amino-3-methyl-thiophene-2,4-dicarboxylate 在 palladium dihydroxide 氢气 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 乙醇 为溶剂， 生成 5-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazine-1-carbonyl)-2-isobutyrylamino-4-methyl-thiophene-3-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Practical synthesis of tetrasubstituted thiophenes for use in compound libraries

  摘要：

  Tetrasubstituted thiophenes, obtained by optimizing the multi-component reaction originally developed by Gewald, served as key templates for structural diversification and semi-automated library synthesis. Conditions were developed to carry out Gewald's reaction at room temperature and in high yield. (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)01108-9

文献信息

• Practical synthesis of tetrasubstituted thiophenes for use in compound libraries
  作者：Bryan P. McKibben、Craig H. Cartwright、Arlindo L. Castelhano

  DOI：10.1016/s0040-4039(99)01108-9

  日期：1999.7

  Tetrasubstituted thiophenes, obtained by optimizing the multi-component reaction originally developed by Gewald, served as key templates for structural diversification and semi-automated library synthesis. Conditions were developed to carry out Gewald's reaction at room temperature and in high yield. (C) 1999 Published by Elsevier Science Ltd. All rights reserved.