5-(ethylsulfanyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)thiophene-2-carboxamide

• ChemBase编号: 780978
• 分子式: C15H14N2O2S2
• 平均质量: 318.41386
• 单一同位素质量: 318.0496697
• SMILES: c1(sc(cc1)SCC)C(=O)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: CCSc1ccc(s1)C(=O)Nc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C15H14N2O2S2/c1-2-20-14-6-5-12(21-14)15(19)16-10-3-4-11-9(7-10)8-13(18)17-11/h3-7H,2,8H2,1H3,(H,16,19)(H,17,18)
• InChIKey: OFJJNTCCNXCXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethylsulfanyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(ethylsulfanyl)-N-(2-oxo-1,3-dihydroindol-5-yl)thiophene-2-carboxamide
• 别名: 5-(ethylthio)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.895005
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1240592
• LogD (pH = 7.4): 3.1240463
• Log P: 3.1240594
• 摩尔折射率: 88.7249 cm^3
• 极化性: 32.51914 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.39
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4