methyl 2-(3-oxobutanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

• ChemBase编号: 231561
• 分子式: C13H15NO4S
• 平均质量: 281.3275
• 单一同位素质量: 281.07217897
• SMILES: c1(c(c2c(s1)CCC2)C(=O)OC)NC(=O)CC(=O)C
• Canonical SMILES: COC(=O)c1c(NC(=O)CC(=O)C)sc2c1CCC2
• InChI: InChI=1S/C13H15NO4S/c1-7(15)6-10(16)14-12-11(13(17)18-2)8-4-3-5-9(8)19-12/h3-6H2,1-2H3,(H,14,16)
• InChIKey: FNBRBRMSLJIFTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-oxobutanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• IUPAC传统名: methyl 2-(3-oxobutanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• 别名: 2-(3-Oxo-butyrylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester

登记号

• MDL号: MFCD03470498
• PubChem SID: 164287471
• PubChem CID: 4354029

理论计算性质

• Acid pKa: 9.690487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1728225
• LogD (pH = 7.4): 3.1706681
• Log P: 3.17285
• 摩尔折射率: 71.9265 cm^3
• 极化性: 26.813915 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.987

产品相关信息

• 纯度: 95%