ethyl 2-[({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}carbothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
基本情報
- CAS
494218-94-9- 標準SMILES
CCOC(=O)c1c(NC(=S)NC(=O)c2cnn(CC)c2)sc2c1CCC(C)C2- InChIKey
VCVJBNILDPOYGP-UHFFFAOYSA-N- 分子式
- C19H24N4O3S2
- 平均分子量
- 420.6 g/mol
名称と識別子
- 優先名称
- ethyl 2-[({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}carbothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 英語名
- ethyl 2-[({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}carbothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 分子式
- C19H24N4O3S2
- 分子量
- 420.54886
名称と別名
ethyl 2-[({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}carbothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateMLS000324833CHEMBL1562221HMS2349F09STK317668AKOS003984658ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateSMR000159869AK-968/41024985494218-94-9ethyl 2-({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]carbamothioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-(3-(1-ethyl-1H-pyrazole-4-carbonyl)thioureido)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
データベース識別子
- CAS
494218-94-9- ChEMBL
CHEMBL1562221
物性
構造計算による物性
- XLogP
- 4
- 極性表面積
- 146 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 6
- 重原子数
- 28
- 形式電荷
- 0
- 複雑度
- 606
関連反応
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