基本情報
- CAS
1023515-75-4- 標準SMILES
CCOC(=O)c1c(NC=C2C(=O)OC(C)(C)OC2=O)sc2c1CCCC2- InChIKey
SSOMNEBNGZAFGB-UHFFFAOYSA-N- 分子式
- C18H21NO6S
- 平均分子量
- 379.4 g/mol
名称と識別子
- 優先名称
- Ethyl 2-(((4,4-dimethyl-2,6-dioxo-3,5-dioxanylidene)methyl)amino)-4,5,6,7-tetrahydrobenzo[B]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 英語名
- Ethyl 2-(((4,4-dimethyl-2,6-dioxo-3,5-dioxanylidene)methyl)amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
- 分子式
- C18H21NO6S
- 分子量
- 379.43
名称と別名
1023515-75-4ethyl 2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-(((2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl)amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateETHYL 2-(((4,4-DIMETHYL-2,6-DIOXO-3,5-DIOXANYLIDENE)METHYL)AMINO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATEethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateMFCD00245764AKOS005109203MS-7264CS-0339788F3389-0146ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylateethyl2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
名称をさらに表示
Benzo[b]thiophene-3-carboxylic acid, 2-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino]-4,5,6,7-tetrahydro-, ethyl ester
物性
構造計算による物性
- XLogP
- 4.5
- 極性表面積
- 119 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
- 26
- 形式電荷
- 0
- 複雑度
- 609
物理化学的性質
- 沸点
- 614.9 · 614.9±55.0 °C(Predicted)
- 比重(密度)
- 1.378 · 1.378±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- -3.99 · -3.99±0.20(Predicted)
化学と産業
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