2-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
基本情報
- CAS
498545-71-4- 標準SMILES
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3)Nc1ccccc1C(F)(F)F- InChIKey
KAXSRZZNAHDUMA-UHFFFAOYSA-N- 分子式
- C25H19BrF3N3O2S2
- 平均分子量
- 594.5 g/mol
- 単同位体質量
- 593.00542
名称と識別子
- 優先名称
- 2-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
- IUPAC
- 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
名称と別名
ZINC18388442-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamideMFCD03223130STK088169ZINC01838844AKOS002172692ZINC000001838844ST50060059Brc1ccc(cc1)n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(c1=O)c1CCCCc1s2C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)NC5=CC=CC=C5C(F)(F)F2((3(4bromophenyl)4oxo345678hexahydro(1)benzothieno(23d)pyrimidin2yl)sulfanyl)N(2(trifluoromethyl)phenyl)acetamide2((3(4bromophenyl)4oxo345678hexahydrobenzo(45)thieno(23d)pyrimidin2yl)thio)N(2(trifluoromethyl)phenyl)acetamide
名称をさらに表示
2((3(4bromophenyl)4oxo5678tetrahydro(1)benzothiolo(23d)pyrimidin2yl)sulfanyl)N(2(trifluoromethyl)phenyl)acetamide2-((3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide2-[3-(4-bromophenyl)-4-oxo(3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimid in-2-ylthio)]-N-[2-(trifluoromethyl)phenyl]acetamide
物性
構造計算による物性
- XLogP
- 7.1
- 極性表面積
- 115 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 8
- 回転可能結合数
- 5
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 868
関連反応
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