5-Bromo-4-methylthiophene-2-carbonitrile | 304854-52-2

• 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: 5-Bromo-4-methylthiophene-2-carbonitrile
• CAS: 304854-52-2
• 化学式: C₆H₄BrNS
• 分子量: 202.07
• InChiKey: LRQOLFHQTKOVQZ-UHFFFAOYSA-N

物化性质

• 沸点：
  252.7±35.0 °C(Predicted)
• 密度：
  1.69±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  52
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (4,4-二甲基-2-氧代-1,4-二氢-2H-3,1-苯并恶嗪-6-基)硼酸 、 5-Bromo-4-methylthiophene-2-carbonitrile 生成 5-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-4-methyl-thiophene-2-carbonitrile
  参考文献：
  名称：

  Cyclothiocarbamate derivatives as progesterone receptor modulators

  摘要：

  本方法提供了使用具有孕激素受体激动剂作用的化合物进行避孕和单独或与雌激素受体激动剂或孕激素受体拮抗剂联合治疗孕激素相关疾病的方法。这些化合物具有以下结构： 其中，R1、R2、R3、R4、R5和Q1在此定义。

  公开号：

  US20060142280A1
• 作为产物：
  描述：

  4-甲基噻吩-2-甲腈 、 溴 在 乙酸乙酯 、 Sodium sulfate-III 作用下， 以 溶剂黄146 为溶剂， 反应 20.0h， 以to give 5-bromo-4-methyl-thiophene-2-carbonitrile (2.1 g) as a colourless liquid的产率得到5-Bromo-4-methylthiophene-2-carbonitrile
  参考文献：
  名称：

  Thiophene derivatives as agonists of S1P1/EDG1

  摘要：

  本发明涉及新的噻吩衍生物(I)，其制备方法以及作为药物活性化合物的用途。这些化合物特别作为免疫调节剂。公式(I)。

  公开号：

  US08148410B2

文献信息

• Cyclocarbamate derivatives as progesterone receptor modulators
  申请人：——

  公开号：US20020049204A1

  公开（公告）日：2002-04-25

  This invention provides compounds of Formula (I): 1 wherein R 1 and R 2 may be single substituents or fused to form spirocyclic or hetero-spirocyclic rings; R 3 is H, OH, NH 2 , C 1 to C 6 alkyl, substituted C 1 to C 6 alkyl, C 3 to C 6 alkenyl, substituted C 1 to C 6 alkenyl, alkynyl, or substituted alkynyl, COR C ; R C is H, C 1 to C 3 alkyl, substituted C 1 to C 3 alkyl, aryl, substituted aryl, C 1 to C 3 alkoxy, substituted C 1 to C 3 alkoxy, C 1 to C 3 aminoalkyl, or substituted C 1 to C 3 aminoalkyl; R 4 is H, halogen, CN, NO 2 , C 1 to C 6 alkyl, substituted C 1 to C 6 alkyl, alkynyl, or substituted alkynyl, C 1 to C 6 alkoxy, substituted C 1 to C 6 alkoxy, amino, C 1 to C 6 aminoalkyl, or substituted C 1 to C 6 aminoalkyl; and R 5 is selected from a trisubstituted benzene ring of a five or six membered ring with 1, 2, or 3 heteroatoms from the group including O, S, SO, SO 2 or NR 6 and containing one or two independent substituents from the group including H, halogen, CN, NO 2 , amino, and C 1 to C 3 alky, C 1 to C 3 alkoxy, C 1 to C 3 aminoalkyl, COR F , or NR G COR F ; or pharmaceutically acceptable salt thereof, as well as pharmaceutical compositions and methods using the compounds as antagonists of the progesterone receptor.

  这项发明提供了Formula (I)的化合物： 其中R1和R2可以是单个取代基或融合形成螺环或杂环螺环；R3为H、OH、NH2、C1到C6烷基、取代的C1到C6烷基、C3到C6烯基、取代的C1到C6烯基、炔基或取代的炔基、CORC；RC为H、C1到C3烷基、取代的C1到C3烷基、芳基、取代的芳基、C1到C3烷氧基、取代的C1到C3烷氧基、C1到C3氨基烷基或取代的C1到C3氨基烷基； R4为H、卤素、CN、NO2、C1到C6烷基、取代的C1到C6烷基、炔基或取代的炔基、C1到C6烷氧基、取代的C1到C6烷氧基、氨基、C1到C6氨基烷基或取代的C1到C6氨基烷基；R5从包括O、S、SO、SO2或NR6的1、2或3个杂原子的五元或六元环的三取代苯环中选择，并含有来自包括H、卤素、CN、NO2、氨基和C1到C3烷基、C1到C3烷氧基、C1到C3氨基烷基、CORF或NRGCORF的一个或两个独立取代基；或其药学上可接受的盐，以及将这些化合物用作孕激素受体拮抗剂的药物组合物和方法。
• THIOPHENE DERIVATIVES AS AGONISTS OF S1P1/EDG1
  申请人：Bolli Martin

  公开号：US20100261702A1

  公开（公告）日：2010-10-14

  The invention relates to novel thiophene derivatives (1), their preparation and their use as pharmaceutically active compounds.Said compounds particularly act as immunomodulating agents. Formula (I).

  这项发明涉及新型噻吩衍生物（1），它们的制备以及它们作为药用活性化合物的用途。这些化合物特别作为免疫调节剂。公式（I）。
• 7-aryl 1,5-dihydro-4, 1-benzoxazepin-2(3H)-one derivatives and their use as progesterone receptor modulators
  申请人：Zhang Puwen

  公开号：US20050215539A1

  公开（公告）日：2005-09-29

  This invention provides progesterone receptor modulators having the structure: wherein R 1 to R 7 , X, and Q are as defined in the specification; or a pharmaceutically acceptable salt thereof.

  这项发明提供了具有以下结构的孕激素受体调节剂：其中R1至R7、X和Q如规范中所定义；或其药用可接受盐。
• [EN] CYCLOTHIOCARBAMATE DERIVATIVES AS PROGESTERONE RECEPTOR MODULATORS<br/>[FR] DERIVES DE CYCLOTHIOCARBAMATE TENANT LIEU DE MODULATEURS DU RECEPTEUR DE PROGESTERONE
  申请人：AMERICAN HOME PROD

  公开号：WO2000066570A1

  公开（公告）日：2000-11-09

  The present invention provides compounds which are agonists of the progesterone receptor and have structures (I) or (II) wherein R1 and R2 are independent substituents selected from the group of H, optionally substituted C1 to C6 alkyl, alkenyl, alkynyl, or alkynyl groups C3 to C8 cycloalkyl, aryl, substituted aryl, or heterocyclic groups, or COR?A or NRBCORA; or R1 and R2¿ are fused to form an optionally substituted 3 to 8 membered Spiro cyclic alkyl or alkenyl ring or a Spiro cyclic ring containing one to three heteroatoms selected from O, S and N; RA is selected from H, amino, or optionally substituted C¿1? to C3 alkyl, aryl, C1 to C3 alkoxy, or C1 to C3 aminoalkyl groups; R?B¿ is H, C¿1? to C3 alkyl, or substituted C1 to C3 alkyl; R?3¿ is H, OH, NH¿2 COR?C, or optionally substituted C¿1? to C6 alkyl, C3 to C6 alkenyl, or alkynyl groups; R?C¿ is selected from H or optionally substituted C¿1? to C3 alkyl, aryl, C1 to C3 alkoxy, or C1 to C3 aminoalkyl groups; Q?1¿ is S, NR?7; or CR8R9, R5¿ is an optionally trisubstituted benzene ring or an optionally substituted five or six membered heterocyclic ring with 1, 2, or 3 ring heteroatoms selected from the group of O, S, SO, SO¿2? or NR?6¿; or a pharmaceutically acceptable salt thereof, as well as methods of using these compounds for contraception and the treatment of progesterone-related maladies.

  本发明提供了具有结构（I）或（II）的孕激素受体激动剂化合物，其中R1和R2是独立的取代基，选自H，可选取代的C1至C6烷基，烯基，炔基或C3至C8环烷基，芳基，取代芳基或杂环基，或COR？A或NRBCORA; 或R1和R2¿融合形成可选取代的3至8环螺环烷基或烯基环或含有1至3个杂原子（选自O，S和N）的螺环状环；RA选自H，氨基或可选取代的C¿1？至C3烷基，芳基，C1至C3烷氧基或C1至C3氨基烷基基团；R?B¿选自H，C¿1？至C3烷基或取代的C1至C3烷基；R?3¿选自H，OH，NH¿2 COR?C，或可选取代的C¿1？至C6烷基，C3至C6烯基或炔基基团；R?C¿选自H或可选取代的C¿1？至C3烷基，芳基，C1至C3烷氧基或C1至C3氨基烷基基团；Q?1¿选自S，NR?7; 或CR8R9，R5¿为可选的三取代苯环或带有1、2或3个选自O，S，SO，SO¿2？或NR?6¿的杂环的可选取代的五元或六元环；或其药学上可接受的盐，以及使用这些化合物进行避孕和治疗孕激素相关疾病的方法。
• [EN] THIO-OXINDOLE DERIVATIVES<br/>[FR] DERIVES DE THIO-OXINDOLE
  申请人：AMERICAN HOME PROD

  公开号：WO2000066555A1

  公开（公告）日：2000-11-09

  This invention relates to compounds which are agonists of the progesterone receptor which have general structures (1) or (2) wherein the substituents are as defined; or a pharmaceutically acceptable salt thereof, as well as methods of using these compounds to induce contraception or treat progesterone-related carcinomas and adenocarcinomas.

  本发明涉及一类通式（1）或（2）的孕激素受体激动剂化合物及其药学上可接受的盐，其中取代基如所定义；以及使用这些化合物诱导避孕或治疗孕激素相关的癌症和腺癌的方法。