2-acetylamino-4,5,6,7-tetrahydro[1]benzothiophene-3-carbonitrile | 20036-97-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-acetylamino-4,5,6,7-tetrahydro[1]benzothiophene-3-carbonitrile
• 英文别名: N-(3-cyano-4,5,6,7-tetrahydro[1]benzothien-2-yl)acetamide；2-acetylamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile；N-(3-cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-acetamide；2-acetamido-3-cyano-4,5-tetramethylenethiophene；2-Acetamino-4,5,6,7-tetrahydro-benzo thiophen-3-carbonitril；2-Acetamino-4,5,6,7-tetrahydro-benzo (b) thiophen-3-carbonitril；N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• CAS: 20036-97-9
• 化学式: C₁₁H₁₂N₂OS
• mdl: MFCD00266039
• 分子量: 220.295
• InChiKey: PMJUHOMXJHGRKV-UHFFFAOYSA-N

物化性质

• 熔点：
  222-224 °C(Solv: ethyl acetate (141-78-6); cyclohexane (110-82-7))
• 沸点：
  469.1±45.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  81.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  2-acetylamino-4,5,6,7-tetrahydro[1]benzothiophene-3-carbonitrile 在 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 氟苯 为溶剂， 反应 6.0h， 生成 N-(3-氰基-1-苯并噻吩-2-基)乙酰胺
  参考文献：
  名称：

  [EN] 2 -AMINOTHIOPHENE COMPOUNDS AS FUNGICIDES
  [FR] FONGICIDES

  摘要：

  公开号：

  WO2005044008A3
• 作为产物：
  描述：

  2-氨基-3-腈基-4,5,6,7--四氢苯并[B]噻吩 、 溶剂黄146 以 二氯甲烷 为溶剂， 生成 2-acetylamino-4,5,6,7-tetrahydro[1]benzothiophene-3-carbonitrile
  参考文献：
  名称：

  Identification and optimization of small molecule antagonists of vasoactive intestinal peptide receptor-1 (VIPR1)

  摘要：

  Identification, synthesis and structure-activity relationship of small-molecule VIPR1 antagonists encompassing two chemical series are described. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.01.082

文献信息

• Reactions of 2-amino-4,5,6,7-tetrahydro[1]benzothiophene-3-carbonitrile and 6-amino-1,4-dihydro-3-methyl-1,4-diphenylpyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile with substituted benzylidenemalononitriles, α,β-acetylenic esters and ketones
  作者：Ahmed Said Ahmed Youssef

  DOI：10.3184/030823409x435874

  日期：2009.4

  Reactions of 2-amino-4,5,6,7-tetrahydro[1]benzothiophene-3-carbonitrile (1a) with substituted benzylidenemalononitriles gave 4-amino-2-(1-cyano-2-arylvinyl)benzothieno[2,3-d]pyrimidine derivatives (3) as (E,Z)-mixtures and in one case (2c) as separated (Z)- and (E)-isomers. Similar treatment of 6-amino-1,4-dihydro-3-methyl-1,4-diphenyl-pyrano[2,3-c]pyrazole-5-carbonitrile (4) yielded similarly-formed

  2-氨基-4,5,6,7-四氢[1]苯并噻吩-3-甲腈(1a)与取代的亚苄基丙二腈反应得到4-氨基-2-(1-氰基-2-芳基乙烯基)苯并噻吩[2,3 -d]嘧啶衍生物（3）作为（E，Z）-混合物，在一种情况下（2c）作为分离的（Z）-和（E）-异构体。6-amino-1,4-dihydro-3-methyl-1,4-diphenyl-pyrano[2,3-c]pyrazole-5-carbonitrile (4) 的类似处理产生类似形成的 pyrazolopyranopyrimidine 衍生物 (5a, b)作为 (Z)-和 (E)-立体异构体。氨基苯并噻吩并嘧啶的乙酰化尝试导致嘧啶环降解并形成 N-(3-氰基-4,5,6,7-四氢[1]苯并噻吩-2-基)乙酰胺 (1b)。用炔酯和酮 (6a-d) 处理 4 得到 (Z)-取代的烯氨基吡喃并 [2,3-c] 吡唑衍生物。
• 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。
• Cell migration inhibiting compositions and methods and compositions for treating cancer
  申请人：Edwards L. David

  公开号：US20060128742A1

  公开（公告）日：2006-06-15

  Methods for treating an individual having cancer are provided. The method may include administering a cell migration inhibitor and a chemotherapeutic agent to the individual to inhibit migration of cancer cell. Inhibiting cell migration may increase cell division. In this manner, the cell migration inhibitor and the chemotherapeutic agent in combination may have increased efficacy compared to the chemotherapeutic agent alone due to the increased cell division. The cell migration inhibitor may include any of the inhibitors described herein. For example, the cell migration inhibitor may be an organic molecule having a molecular weight of less than about 700, a monoclonal antibody, or a natural product.

  本文提供了治疗癌症患者的方法。该方法可包括向患者施用细胞迁移抑制剂和化疗药物，以抑制癌细胞的迁移。抑制细胞迁移可增加细胞分裂。这样，由于细胞分裂增加，细胞迁移抑制剂和化疗剂联合使用的疗效可能比单独使用化疗剂的疗效更好。细胞迁移抑制剂可包括本文所述的任何抑制剂。例如，细胞迁移抑制剂可以是分子量小于约 700 的有机分子、单克隆抗体或天然产物。
• Shehata; El-Subbagh; Abdelal, Medicinal Chemistry Research, 1996, vol. 6, # 3, p. 148 - 163
  作者：Shehata、El-Subbagh、Abdelal、El-Sherbeny、Al-Obaid

  DOI：——

  日期：——
• MOGENSEN, JZHUSTORGEN;NILMU, KNALID M. N.;REDERSEN, ERIK V., CHEM. SCR., 29,(1989) N, C. 261-263
  作者：MOGENSEN, JZHUSTORGEN、NILMU, KNALID M. N.、REDERSEN, ERIK V.

  DOI：——

  日期：——