ethyl 2-({[(5,6-dimethyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
基本情報
- CAS
379249-45-3- 標準SMILES
CCOC(=O)c1c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)sc2c1CCC2- InChIKey
YJHBLVWPGJDIRF-UHFFFAOYSA-N- 分子式
- C26H25N3O4S3
- 平均分子量
- 539.7 g/mol
名称と識別子
- 優先名称
- ethyl 2-({[(5,6-dimethyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
- 英語名
- ethyl 2-({[(5,6-dimethyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
- 分子式
- C26H25N3O4S3
- 分子量
- 539.69
名称と別名
ethyl 2-({[(5,6-dimethyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylateOprea1_224551AKOS001061189ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylateST50052106AF-399/40684275Z20218896ethyl 2-[2-(5,6-dimethyl-4-oxo-3-phenyl-3-hydrothiopheno[2,3-d]pyrimidin-2-ylt hio)acetylamino]-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylate4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[[2-[(3,4-dihydro-5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)thio]acetyl]amino]-5,6-dihydro-, ethyl ester
データベース識別子
- CAS
379249-45-3
物性
構造計算による物性
- XLogP
- 6.5
- 極性表面積
- 170 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
- 8
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 896
物理化学的性質
- 比重(密度)
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12.15 · 12.15±0.20(Predicted)
関連反応
0 件
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