1-acetylaminodibenzothiophene triflate | 881375-89-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 1-acetylaminodibenzothiophene triflate
• 英文别名: (1-Acetamidodibenzothiophen-4-yl) trifluoromethanesulfonate
• CAS: 881375-89-9
• 化学式: C₁₅H₁₀F₃NO₄S₂
• 分子量: 389.376
• InChiKey: HTRDMSULHPPLRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  109
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  1-acetylaminodibenzothiophene triflate 、 2-morpholin-4-yl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-chromen-4-one 在 四(三苯基膦)钯 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 反应 12.0h， 生成 8-(1'-acetylaminodibenzothiophen-4'-yl)-2-morpholin-4-yl-chromen-4-one
  参考文献：
  名称：

  [EN] DNA-PK INHIBITORS
  [FR] INHIBITEURS D'ADN-PK

  摘要：

  化合物I的分子式为：及其异构体、盐、溶剂和化学保护形式、以及其前药，其中：R1和R2独立选择氢、可选取代的C1-7烷基、C3-20杂环基或C5-20芳基，或者与它们连接的氮原子一起形成一个可选取代的杂环环，其具有4至8个环原子；Q为-NH-C（=O）-或-O-；Y为可选取代的C1-5烷基；X选自SR3或NR4R5，其中R3，或R4和R5独立选择氢、可选取代的C1-7烷基、C5-20芳基或C3-20杂环基，或者R4和R5可以与它们连接的氮原子一起形成一个可选取代的杂环环，其具有4至8个环原子；如果Q为-O-，X还被选自-C（=O）-NR6R7，其中R6和R7独立选择氢、可选取代的C1-7烷基、C5-20芳基或C3-20杂环基，或者R6和R7可以与它们连接的氮原子一起形成一个可选取代的杂环环，其具有4至8个环原子；如果Q为-NH-C（=O）-，-Y-X还可以被选自C1-7烷基。

  公开号：

  WO2006032869A1
• 作为产物：
  描述：

  4-trifluoromethanesulfonyl-dibenzothiophen-1-ylamine 、 乙酸酐 在 吡啶 作用下， 反应 12.0h， 生成 1-acetylaminodibenzothiophene triflate
  参考文献：
  名称：

  [EN] DNA-PK INHIBITORS
  [FR] INHIBITEURS D'ADN-PK

  摘要：

  化合物I的分子式为：及其异构体、盐、溶剂和化学保护形式、以及其前药，其中：R1和R2独立选择氢、可选取代的C1-7烷基、C3-20杂环基或C5-20芳基，或者与它们连接的氮原子一起形成一个可选取代的杂环环，其具有4至8个环原子；Q为-NH-C（=O）-或-O-；Y为可选取代的C1-5烷基；X选自SR3或NR4R5，其中R3，或R4和R5独立选择氢、可选取代的C1-7烷基、C5-20芳基或C3-20杂环基，或者R4和R5可以与它们连接的氮原子一起形成一个可选取代的杂环环，其具有4至8个环原子；如果Q为-O-，X还被选自-C（=O）-NR6R7，其中R6和R7独立选择氢、可选取代的C1-7烷基、C5-20芳基或C3-20杂环基，或者R6和R7可以与它们连接的氮原子一起形成一个可选取代的杂环环，其具有4至8个环原子；如果Q为-NH-C（=O）-，-Y-X还可以被选自C1-7烷基。

  公开号：

  WO2006032869A1

文献信息

• Dna-Pk Inhibitors
  申请人：Smith Cameron Murray Graeme

  公开号：US20070238731A1

  公开（公告）日：2007-10-11

  A compound of formula I: and isomers, salts, solvates, chemically protected forms, and prodrugs thereof, wherein: R 1 and R 2 are independently selected from hydrogen, an optionally substituted C 1-7 alkyl group, C 3-20 heterocyclyl group, or C 5-20 aryl group, or may together form, along with the nitrogen atom to which they are attached, an optionally substituted heterocyclic ring having from 4 to 8 ring atoms; Q is —NH—C(═O)— or —O—; Y is an optionally substituted C 1-5 alkylene group; X is selected from SR 3 or NR 4 R 5 , wherein, R 3 or R 4 and R 5 are independently selected from hydrogen, optionally substituted C 1-7 alkyl, C 5-20 aryl, or C 3-20 heterocyclyl groups, or R 4 and R 5 may together form, along with the nitrogen atom to which they are attached, an optionally substituted heterocyclic ring having from 4 to 8 ring atoms; if Q is —O—, X is additionally selected from —C(═O)—NR 6 R 7 , wherein R 6 and R 7 are independently selected from hydrogen, optionally substituted C 1-7 alkyl, C 5-20 aryl, or C 3-20 heterocyclyl groups, or R 6 and R 7 may together form, along with the nitrogen atom to which they are attached, an optionally substituted heterocyclic ring having from 4 to 8 ring atoms; and if Q is —NH—C(═O)—, —Y—X may additionally be selected from C 1-7 alkyl.

  化合物I的化学式为：以及其异构体、盐、溶剂合物、化学保护形式和前药，其中：R1和R2独立地选自氢、可选择性地取代的C1-7烷基、C3-20杂环基或C5-20芳基，或者与它们连接的氮原子一起形成具有4至8个环原子的可选择性地取代的杂环环；Q为—NH—C(═O)—或—O—；Y为可选择性地取代的C1-5烷基；X选自SR3或NR4R5，其中，R3或R4和R5独立地选自氢、可选择性地取代的C1-7烷基、C5-20芳基或C3-20杂环基，或者R4和R5可以与它们连接的氮原子一起形成具有4至8个环原子的可选择性地取代的杂环环；如果Q为—O—，则X还可以从—C(═O)—NR6R7中选取，其中R6和R7独立地选自氢、可选择性地取代的C1-7烷基、C5-20芳基或C3-20杂环基，或者R6和R7可以与它们连接的氮原子一起形成具有4至8个环原子的可选择性地取代的杂环环；如果Q为—NH—C(═O)—，则—Y—X还可以从C1-7烷基中选取。
• DNA-PK INHIBITORS
  申请人：Smith Graeme Cameron Murray

  公开号：US20080242664A1

  公开（公告）日：2008-10-02

  A compound of formula I: and isomers, salts, solvates, chemically protected forms, and prodrugs thereof, wherein: R 1 and R 2 are independently selected from hydrogen, an optionally substituted C 1-7 alkyl group, C 3-20 heterocyclyl group, or C 5-20 aryl group, or may together form, along with the nitrogen atom to which they are attached, an optionally substituted heterocyclic ring having from 4 to 8 ring atoms; Q is —NH—C(═O)— or —O—; Y is an optionally substituted C 1-5 alkylene group; X is selected from SR 3 or NR 4 R 5 , wherein, R 3 , or R 4 and R 5 are independently selected from hydrogen, optionally substituted C 1-7 alkyl, C 5-20 aryl, or C 3-20 heterocyclyl groups, or R 4 and R 5 may together form, along with the nitrogen atom to which they are attached, an optionally substituted heterocyclic ring having from 4 to 8 ring atoms; if Q is —O—, X is additionally selected from —C(═O)—NR 6 R 7 , wherein R 6 and R 7 are independently selected from hydrogen, optionally substituted C 1-7 alkyl, C 5-20 aryl, or C 3-20 heterocyclyl groups, or R 6 and R 7 may together form, along with the nitrogen atom to which they are attached, an optionally substituted heterocyclic ring having from 4 to 8 ring atoms; and if Q is —NH—C(═O)—, —Y—X may additionally be selected from C 1-7 alkyl.

  化合物I的公式：及其异构体、盐、溶剂合物、化学保护形式和其前药，其中：R1和R2独立选择氢、可选取代的C1-7烷基、C3-20杂环基或C5-20芳基，或者与它们连接的氮原子一起形成一个可选取代的杂环环，该环具有4至8个环原子；Q为—NH—C(═O)—或—O—；Y为可选取代的C1-5烷基；X选自SR3或NR4R5，其中R3或R4和R5独立选择氢、可选取代的C1-7烷基、C5-20芳基或C3-20杂环基，或者R4和R5与它们连接的氮原子一起形成一个可选取代的杂环环，该环具有4至8个环原子；如果Q为—O—，则X还选自—C(═O)—NR6R7，其中R6和R7独立选择氢、可选取代的C1-7烷基、C5-20芳基或C3-20杂环基，或者R6和R7与它们连接的氮原子一起形成一个可选取代的杂环环，该环具有4至8个环原子；如果Q为—NH—C(═O)—，则—Y—X还可以选自C1-7烷基。
• US7402607B2
  申请人：——

  公开号：US7402607B2

  公开（公告）日：2008-07-22
• US7732483B2
  申请人：——

  公开号：US7732483B2

  公开（公告）日：2010-06-08
• [EN] DNA-PK INHIBITORS<br/>[FR] INHIBITEURS D'ADN-PK
  申请人：KUDOS PHARM LTD

  公开号：WO2006032869A1

  公开（公告）日：2006-03-30

  A compound of formula I: and isomers, salts, solvates, chemically protected forms, and prodrugs thereof, wherein: R1 and R2 are independently selected from hydrogen, an optionally substituted C1-7 alkyl group, C3-20 heterocyclyl group, or C5-20 aryl group, or may together form, along with the nitrogen atom to which they are attached, an optionally substituted heterocyclic ring having from 4 to 8 ring atoms; Q is -NH-C(=O)- or -O-; Y is an optionally substituted C1-5 alkylene group; X is selected from SR3 or NR4R5, wherein, R3, or R4 and R5 are independently selected from hydrogen, optionally substituted C1-7 alkyl, C5-20 aryl, or C3-20 heterocyclyl groups, or R4 and R5 may together form, along with the nitrogen atom to which they are attached, an optionally substituted heterocyclic ring having from 4 to 8 ring atoms; if Q is -O-, X is additionally selected from -C(=O)-NR6R7, wherein R6 and R7 are independently selected from hydrogen, optionally substituted C1-7 alkyl, C5-20 aryl, or C3-20 heterocyclyl groups, or R6 and R7 may together form, along with the nitrogen atom to which they are attached, an optionally substituted heterocyclic ring having from 4 to 8 ring atoms; and if Q is -NH-C(=O)-, -Y-X may additionally be selected from C1-7 alkyl.

  化合物I的分子式为：及其异构体、盐、溶剂和化学保护形式、以及其前药，其中：R1和R2独立选择氢、可选取代的C1-7烷基、C3-20杂环基或C5-20芳基，或者与它们连接的氮原子一起形成一个可选取代的杂环环，其具有4至8个环原子；Q为-NH-C（=O）-或-O-；Y为可选取代的C1-5烷基；X选自SR3或NR4R5，其中R3，或R4和R5独立选择氢、可选取代的C1-7烷基、C5-20芳基或C3-20杂环基，或者R4和R5可以与它们连接的氮原子一起形成一个可选取代的杂环环，其具有4至8个环原子；如果Q为-O-，X还被选自-C（=O）-NR6R7，其中R6和R7独立选择氢、可选取代的C1-7烷基、C5-20芳基或C3-20杂环基，或者R6和R7可以与它们连接的氮原子一起形成一个可选取代的杂环环，其具有4至8个环原子；如果Q为-NH-C（=O）-，-Y-X还可以被选自C1-7烷基。