1-苯并噻吩-5-基异氰酸酯 | 239097-78-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 中文名称: 1-苯并噻吩-5-基异氰酸酯
• 中文别名: 1-苯并噻酚-5-基异硫氰酸酯
• 英文名称: benzothiophene-5-isocyanate
• 英文别名: 5-benzo[b]thiophenyl isocyanate；benzothiophen-5-yl isocyanate；5-isocyanato-1-benzothiophene；5-benzothienylisocyanate；1-Benzothiophen-5-yl isocyanate
• CAS: 239097-78-0
• 化学式: C₉H₅NOS
• 分子量: 175.211
• InChiKey: GWLZJAWTWVSHCU-UHFFFAOYSA-N

物化性质

• 熔点：
  58 °C
• 沸点：
  281.0±13.0 °C(Predicted)
• 密度：
  1.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  57.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  C,T
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2934999090
• 危险品运输编号：
  UN 2206

反应信息

• 作为反应物：
  描述：

  1-biphenyl-3-ylethanone oxime 、 1-苯并噻吩-5-基异氰酸酯 以 甲苯 为溶剂， 反应 5.0h， 生成 1-(benzothien-5-yl-aminocarbonyloxyimino)-1-biphenyl-3-yl-ethane
  参考文献：
  名称：

  [EN] OXIME CARBAMOYL DERIVATIVES AS MODULATORS OF FATTY ACID AMIDES HYDROLASE
  [FR] DÉRIVÉS CARBAMOYLES D'OXIMES COMME MODULATEURS DE L'HYDROLASE DES AMIDES D'ACIDES GRAS

  摘要：

  本发明涉及公式（I）的新氧肟羰基衍生物，其制备方法，以及包含它们的用于治疗神经系统疾病（如神经痛和焦虑症）的药物组合物。

  公开号：

  WO2009138416A1
• 作为产物：
  描述：

  1-苯并噻吩-5-羧酸 在 氯化亚砜 、 sodium azide 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 19.0h， 生成 1-苯并噻吩-5-基异氰酸酯
  参考文献：
  名称：

  1,3-Disubstituted Benzazepines as Novel, Potent, Selective Neuropeptide Y Y1 Receptor Antagonists

  摘要：

  A novel series of potent and selective non-peptide neuropeptide Y (NPY) Y1 receptor antagonists, having benzazepine nuclei, have been designed, synthesized, and evaluated for activity. Chemical modification of the R-1 and R-3 substituents in structure 1 (Chart 1) yields several compounds that show high affinity for the Y1 receptor (K-i values of less than 10 nM). SAR studies revealed that introduction of an isopropylurea group at R-1 and a 3-(benzo-condensed-urea) group, 3-(fluorophenylurea) group, or a 3-(N-(4-hydroxyphenyl)guanidine) group at R-3 in structure 1 afforded potent and subtype-selective NPY Y1 receptor antagonists. 3-(3-(Benzothiazol-6-yl)ureido)-1-N-(3-(N'-(3-isopropylureido))benzyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one (21), which was one of the most potent derivatives, competitively inhibited specific [I-125]peptide YY (PW) binding to Y1 receptors in human neuroblastoma SK-N-MC cells (K-i = 5.1 nM). 21 not only inhibited the Y1 receptor-mediated increase in cytosolic free Ca2+ concentration in SK-N-MC cells but also antagonized the Y1 receptor-mediated inhibitory effect of peptide YY on gastrin-induced histamine release in rat enterochromaffin-like cells. 21 showed no significant affinity in 17 receptor binding assays including Y2, Y4, and Y5 receptors.

  DOI：

  10.1021/jm990044m

文献信息

• [EN] GALACTOPYRANOSYL DERIVATIVES USEFUL AS MEDICAMENTS<br/>[FR] DÉRIVÉS DE GALACTOPYRANOSYLE UTILES EN TANT QUE MÉDICAMENTS
  申请人：UNIV GENT

  公开号：WO2014001204A1

  公开（公告）日：2014-01-03

  This invention relates to carbamate-containing or thiocarbamate-containing galacto-pyranosyl compounds useful as therapeutic agents and being represented by the structural formula (II), wherein: X is O or S, R is selected from the group consisting of C1-8 alkyl, C3-10 cycloalkyl, aryl-C1-4 alkyl, heterocyclyl-C1-4 alkyl, cycloalkyl-C1-4 alkyl, aryl and heterocyclyl, wherein R is optionally substituted with one or more R9; R2, R3, R4, R6 and R7 are independently selected from the group consisting of hydroxyl and protected hydroxyl groups; R5 is selected from the group consisting C6-30 alkyl and arylalkyl; R8 is C6-30 alkyl; and each R9 is independently selected from the group consisting of halogen, hydroxy, trifluoromethyl, trifluoromethoxy, C1-8 alkoxy, C1-6 alkyl, cyano, methylthio, phenyl, phenoxy, chloromethyl, dichloromethyl, chloro-difluoromethyl, acetyl, nitro, benzyl, heterocyclyl and di-C1-4 alkyl-amino, or a pharmaceutically acceptable salt thereof.

  这项发明涉及含有碳酸酯或硫代碳酸酯的半乳糖基化合物，可作为治疗剂，并由结构式（II）表示，其中：X为O或S，R从以下组中选择：C1-8烷基、C3-10环烷基、芳基-C1-4烷基、杂环基-C1-4烷基、环烷基-C1-4烷基、芳基和杂环基，其中R可选择性地被一个或多个R9取代；R2、R3、R4、R6和R7独立地选自羟基和保护羟基基团；R5选自C6-30烷基和芳基烷基；R8为C6-30烷基；每个R9独立地选自卤素、羟基、三氟甲基、三氟甲氧基、C1-8烷氧基、C1-6烷基、氰基、甲硫基、苯基、苯氧基、氯甲基、二氯甲基、氯二氟甲基、乙酰基、硝基、苄基、杂环基和二C1-4烷基氨基，或其药用可接受盐。
• A new group of oxime carbamates as reversible inhibitors of fatty acid amide hydrolase
  作者：Sonia Gattinoni、Chiara De Simone、Sabrina Dallavalle、Filomena Fezza、Raffaella Nannei、Natalia Battista、Patrizia Minetti、Gianandrea Quattrociocchi、Antonio Caprioli、Franco Borsini、Walter Cabri、Sergio Penco、Lucio Merlini、Mauro Maccarrone

  DOI：10.1016/j.bmcl.2010.06.050

  日期：2010.8

  A series of oxime carbamates have been identified as potent inhibitors of fatty acid amide hydrolase (FAAH), an important regulatory enzyme of the endocannabinoid signaling system. Kinetic analysis indicates that they behave as non-competitive, reversible inhibitors, and show remarkable selectivity for FAAH over the other components of the endocannabinoid system.

  一系列肟氨基甲酸酯已被确定为脂肪酸酰胺水解酶（FAAH）的有效抑制剂，FAAH是内源性大麻素信号传导系统的重要调节酶。动力学分析表明，它们表现为非竞争性，可逆的抑制剂，对内源性大麻素系统的其他组分显示出对FAAH的显着选择性。
• PYRIDO(3,2-D)PYRIMIDINES AND PHARMACEUTICAL COMPOSITIONS USEFUL FOR MEDICAL TREATMENT
  申请人：De Jonghe Steven Cesar Alfons

  公开号：US20090036430A1

  公开（公告）日：2009-02-05

  This invention relates to substituted pyrido(3,2-d)pyrimidine derivatives, their pharmaceutically acceptable salts, N-oxides, solvates, pro-drugs and enantiomers, possessing unexpectedly desirable pharmaceutical properties, in particular which are highly active immunosuppressive agents, and as such are useful in the treatment in transplant rejection and/or in the treatment of certain inflammatory diseases. These derivatives are also useful in preventing or treating cardiovascular disorders, disorders of the central nervous system, TNF-α related disorders, viral diseases (including hepatitis C), erectile dysfunction and cell proliferative disorders.

  本发明涉及取代的吡啶并(3,2-d)嘧啶衍生物、它们的药学上可接受的盐、N-氧化物、溶剂化合物、前药和对映体，具有意外的理想药理特性，特别是高度活性的免疫抑制剂，因此在移植排斥和/或治疗某些炎症性疾病方面非常有用。这些衍生物还可用于预防或治疗心血管疾病、中枢神经系统疾病、TNF-α相关疾病、病毒性疾病（包括丙型肝炎）、勃起功能障碍和细胞增殖性疾病。
• Bicyclic heterocyclic compound and use thereof
  申请人：Matsumoto Takahiro

  公开号：US20100004249A1

  公开（公告）日：2010-01-07

  The present invention provides a bicyclic heterocyclic compound having a serotonin 5-HT 2C receptor activation action and the like. A compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof.

  本发明提供了一种具有血清素5-HT2C受体激活作用等的双环杂环化合物。其中，化合物由式(I)表示，其中每个符号如规范中所定义，或其盐。
• Azaadamantane Ester and Carbamate Derivatives and Methods of Use Thereof
  申请人：Schrimpf Michael R.

  公开号：US20080255178A1

  公开（公告）日：2008-10-16

  The invention relates to compounds that are substituted azaadamantane ester and carbamate derivatives, compositions comprising such compounds, and methods of using such compounds and compositions.

  本发明涉及取代的氮杂莫反烷酯和氨基甲酸酯衍生物化合物，包括含有这些化合物的组合物，以及使用这些化合物和组合物的方法。