基本情報
- CAS
132605-15-3- 標準SMILES
CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CC(C)CC2- InChIKey
NCEYEBIXPMXSQN-UHFFFAOYSA-N- 分子式
- C19H22N2O2S2
- 平均分子量
- 374.5 g/mol
- 単同位体質量
- 374.1122703
名称と識別子
- 優先名称
- Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-5-methyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
- IUPAC
- ethyl 5-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
名称と別名
BRN 4205118132605-15-3Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-5-methyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl esterRefChem:326239DTXSID10927739MFCD01049075STK044576AKOS000547250AKOS022081493ethyl 5-methyl-2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateST072345ZINC000002197364
名称をさらに表示
ZINC000004734416CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CC(C)CC2CCOC(=O)C1=C(SC2=C1CC(CC2)C)NC(=S)NC3=CC=CC=C3ethyl5methyl2(3phenylthioureido)4567tetrahydrobenzo(b)thiophene3carboxylateethyl 5-methyl-2-(3-phenylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateethyl5methyl2((phenylcarbamothioyl)amino)4567tetrahydro1benzothiophene3carboxylateethyl5methyl2(phenylcarbamothioylamino)4567tetrahydro1benzothiophene3carboxylateethyl 5-methyl-2-{[(phenylamino)thioxomethyl]amino}-4,5,6,7-tetrahydrobenzo[b] thiophene-3-carboxylate
データベース識別子
- CAS
132605-15-3- PubChem CID
- 3076853
- DTXSID
DTXSID10927739- Nikkaji
- J359.375D
物性
構造計算による物性
- XLogP
- 5.4
- 極性表面積
- 111 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 5
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 482
関連反応
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