4-Butyl-5-(4,4-dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile | 304853-86-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 4-Butyl-5-(4,4-dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
• 英文别名: 4-butyl-5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
• CAS: 304853-86-9
• 化学式: C₁₉H₂₀N₂OS₂
• 分子量: 356.513
• InChiKey: VSPMRIXKBGUPJW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  105
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-bromo-3-n-butyl-5-thiophenecarbonitrile 、 5-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d] [1,3]oxazin-6-yl)-4-n-butyl-thiophene-2-carbonitrile 、 spiro-(4,1'-cyclohexane-1,4-dihydro-2-oxo-2H-3,1-benzoxazin-6-yl)boronic acid 生成 4-Butyl-5-(4,4-dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
  参考文献：
  名称：

  摘要：

  DOI：

文献信息

• Cyclothiocarbamate derivatives as progesterone receptor modulators and methods of treating skin disorders
  申请人：Wyeth

  公开号：US20040014798A1

  公开（公告）日：2004-01-22

  The present invention provides methods of treating skin disorders includes delivering to a mammal a composition containing a compound of formula I, or tautomers thereof, in a regimen, wherein formula I is: 1 and wherein R 1 -R 5 and Q 1 are defined as described herein. Specifically, methods for treating acne, hirsutism, and conditioning the skin are described. Also provided are novel PR modulators of formula II.

  本发明提供了治疗皮肤疾病的方法，包括向哺乳动物输送含有式I化合物或其互变异构体的组合物，其中式I为： 1 其中R 1 -R 5 和Q 1 如本文所述。具体描述了治疗痤疮、多毛症和调理皮肤的方法。还提供了式II的新型PR调节剂。
• Methods of treating hormone-related conditions using cyclothiocarbamate derivatives
  申请人：Wyeth

  公开号：US20040006060A1

  公开（公告）日：2004-01-08

  The present invention provides methods of inducing contraception which includes delivering to a female a composition containing a compound of formula I or formula II, or tautomers thereof, in a regimen which involves delivering one or more of a selective estrogen receptor modulator, wherein formula I is: 1 and wherein R 1 -R 5 and Q 1 are defined as described herein. Methods of providing hormone replacement therapy and for treating carcinomas, dysfunctional bleeding, uterine leiomyomata, endometriosis, and polycystic ovary syndrome is provided which includes delivering a compound of formula I and a selective estrogen receptor modulator are also described.

  本发明提供了一种诱导避孕的方法，包括向女性投递包含公式I或公式II的化合物或其互变异构体的组合物，并且涉及的给药方案包括投递一种或多种选择性雌激素受体调节剂，其中公式I是：1，其中R1-R5和Q1如本文所述定义。本发明还提供了一种提供激素替代疗法以及治疗癌变、功能失调性出血、子宫肌瘤、子宫内膜异位症和多囊卵巢综合征的方法，包括投递公式I的化合物和一种选择性雌激素受体调节剂，这些方法也在此描述。
• [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。
• Cyclothiocarbamate derivatives as progesterone receptor modulators
  申请人：Zhang Puwen

  公开号：US20060142280A1

  公开（公告）日：2006-06-29

  Methods of using compounds which are progesterone receptor agonists for contraception and the treatment of progesterone-related maladies alone or in combination with an estrogen receptor agonist or progesterone receptor antagonist are provided. These compounds have the structure: wherein R 1 , R 2 , R 3 , R 4 , R 5 , and Q 1 are defined herein.

  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。
• CYCLOTHIOCARBAMATE DERIVATIVES AS PROGESTERONE RECEPTOR MODULATORS
  申请人：Zhang Puwen

  公开号：US20090281096A1

  公开（公告）日：2009-11-12

  Methods of using compounds which are progesterone receptor agonists for contraception and the treatment of progesterone-related maladies alone or in combination with an estrogen receptor agonist or progesterone receptor antagonist are provided. These compounds have the structure: wherein R 1 , R 2 , R 3 , R 4 , R 5 , and Q 1 are defined herein.

  本发明提供了使用化合物作为孕激素受体激动剂进行避孕和治疗孕激素相关疾病的方法，这些化合物可以单独使用或与雌激素受体激动剂或孕激素受体拮抗剂联合使用。这些化合物具有以下结构：其中R1，R2，R3，R4，R5和Q1如本文所定义。