Ethyl 6-ethyl-4,5,6,7-tetrahydro-2-(((((2-phenyl-4-quinolinyl)carbonyl)amino)thioxomethyl)amino)benzo(b)thiophene-3-carboxylate
基本情報
- CAS
438613-42-4- 標準SMILES
CCOC(=O)c1c(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCC(CC)C2- InChIKey
KSVAHUGAMPLLNE-UHFFFAOYSA-N- 分子式
- C30H29N3O3S2
- 平均分子量
- 543.7 g/mol
- 単同位体質量
- 543.16503414
名称と識別子
- 優先名称
- Ethyl 6-ethyl-4,5,6,7-tetrahydro-2-(((((2-phenyl-4-quinolinyl)carbonyl)amino)thioxomethyl)amino)benzo(b)thiophene-3-carboxylate
- IUPAC
- ethyl 6-ethyl-2-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 英語名
- ethyl 6-ethyl-2-[({[(2-phenyl-4-quinolinyl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 分子式
- C30H29N3O3S2
- 分子量
- 543.69956
名称と別名
438613-42-4Ethyl 6-ethyl-4,5,6,7-tetrahydro-2-[[[[(2-phenyl-4-quinolinyl)carbonyl]amino]thioxomethyl]amino]benzo[b]thiophene-3-carboxylateEthyl 6-ethyl-4,5,6,7-tetrahydro-2-(((((2-phenyl-4-quinolinyl)carbonyl)amino)thioxomethyl)amino)benzo(b)thiophene-3-carboxylateRefChem:344559ethyl 6-ethyl-2-({[(2-phenylquinolin-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateAK-968/41016992ethyl 6-ethyl-2-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateDTXSID401103271STK301339AKOS003791488ethyl 6-ethyl-2-[({[(2-phenyl-4-quinolinyl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 6-ethyl-2-{[(2-phenylquinoline-4-carbonyl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
データベース識別子
- CAS
438613-42-4- PubChem CID
- 4298411
- DTXSID
DTXSID401103271
物性
構造計算による物性
- XLogP
- 7.9
- 極性表面積
- 141 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
- 7
- 重原子数
- 38
- 形式電荷
- 0
- 複雑度
- 851
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