2-formylamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester | 62821-69-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 2-formylamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
• 英文别名: 3-Ethoxycarbonyl-2-formamido-4,5,6,7-tetrahydrobenzothiophen；3-Carbethoxy-2-formamido-tetrahydrobenzothiophen；Ethyl 2-(formylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate；ethyl 2-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS: 62821-69-6
• 化学式: C₁₂H₁₅NO₃S
• mdl: MFCD00450850
• 分子量: 253.322
• InChiKey: CJIDACDHZGQDEU-UHFFFAOYSA-N

物化性质

• 熔点：
  130 °C
• 沸点：
  484.8±45.0 °C(Predicted)
• 密度：
  1.286±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  83.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-formylamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester 在 potassium dichromate 作用下， 以 溶剂黄146 为溶剂， 以52.1%的产率得到2-Formylamino-7-oxo-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  7-氧代-4,5,6,7-四氢苯并[b]噻吩和7-羟基苯并[b]噻吩的衍生物的合成和结构

  摘要：

  DOI：

  10.1007/bf00505954
• 作为产物：
  描述：

  甲酸 、 2-氨基-4,5,6,7-四氢苯并噻酚-3-羧酸乙酯 在 zinc(II) chloride 作用下， 反应 3.33h， 以95%的产率得到2-formylamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Facile N-formylation of amines using Lewis acids as novel catalysts

  摘要：

  Alky, aryl, and heteroaryl amines were found to react efficiently with formic acid under Lewis acid catalysis giving N-formyl derivatives in high yields. A study of ZnCl2-catalyzed N-formylation of a variety of amines using formic acid as formylating agent is described. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.10.006

文献信息

• Novel therapeutic targets for the treatment of mycobacterial infections and compounds useful therefor
  申请人：——

  公开号：US20040171603A1

  公开（公告）日：2004-09-02

  Described herein is the discovery that certain mycobacterial serine/threonine protein kinases, particularly protein kinase G (PknG), are effective therapeutic targets for the treatment of mycobacterial infections. Furthermore, the present application refers to the use of mycobacterial serine/threonine protein kinases for developing methods for detection and determination of these kinases for recognizing and monitoring diseases and for controlling therapy of diseases. Additionally disclosed are novel 4,5,6,7-tetrahydrobenzo[b]thiophene compounds, benzo(g)quinoxaline compounds, and pharmaceutically acceptable salts thereof, and methods of using such compounds and salts thereof for the prophylaxis and/or treatment of virally and/or bacterially induced infections, particularly mycobacteria-induced infections, including opportunistic infections, as well as pharmaceutical compositions containing at least one 4,5,6,7-tetrahydrobenzo[b]thiophene compound and/or benzo(g)quinoxaline compound and/or pharmaceutically acceptable salts thereof in a pharmaceutically acceptable carrier.

  本文描述的是发现某些分枝杆菌丝氨酸/苏氨酸蛋白激酶，特别是蛋白激酶 G (PknG)，是治疗分枝杆菌感染的有效治疗靶点。此外，本申请还涉及利用分枝杆菌丝氨酸/苏氨酸蛋白激酶开发检测和测定这些激酶的方法，用于识别和监测疾病以及控制疾病的治疗。此外，还公开了新型 4,5,6,7-四氢苯并[b]噻吩化合物、苯并（g）喹喔啉化合物及其药学上可接受的盐，以及使用此类化合物及其盐预防和/或治疗病毒和/或细菌引起的感染，特别是分枝杆菌引起的感染（包括机会性感染）的方法，以及含有至少一种 4,5,6,7-四氢苯并&lsqb；b]噻吩化合物和/或苯并(g)喹喔啉化合物和/或其药学上可接受的盐，并将其置于药学上可接受的载体中。
• Manhas,M.S.; Amin,S.G., Journal of Heterocyclic Chemistry, 1977, vol. 14, p. 161 - 164
  作者：Manhas,M.S.、Amin,S.G.

  DOI：——

  日期：——
• Robba,M. et al., Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1973, vol. 276, p. 93 - 95
  作者：Robba,M. et al.

  DOI：——

  日期：——
• XARIZOMENOVA, I. A.;KAPUSTINA, M. V.;GRINEV, A. N.;SHEJNKER, YU. N.;ALEKS+, XIMIYA GETEROTSIKL. SOEDIN., 1984, N 12, 1626-1629
  作者：XARIZOMENOVA, I. A.、KAPUSTINA, M. V.、GRINEV, A. N.、SHEJNKER, YU. N.、ALEKS+

  DOI：——

  日期：——
• MANHAS M. S.; AMIN S. G., J. HETEROCYCL. CHEM. <JHTC-AD>, 1977, 14, NO 1, 161-164
  作者：MANHAS M. S.、 AMIN S. G.

  DOI：——

  日期：——