ethyl 5-amino-4-benzoyl-3-methylthiophene-2-carboxylate

• ChemBase编号: 246031
• 分子式: C15H15NO3S
• 平均质量: 289.3495
• 单一同位素质量: 289.07726435
• SMILES: c1(c(sc(c1C)C(=O)OCC)N)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)c1ccccc1)N
• InChI: InChI=1S/C15H15NO3S/c1-3-19-15(18)13-9(2)11(14(16)20-13)12(17)10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3
• InChIKey: RVFHAHXRXAKVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-amino-4-benzoyl-3-methylthiophene-2-carboxylate
• IUPAC传统名: ethyl 5-amino-4-benzoyl-3-methylthiophene-2-carboxylate
• 别名: ethyl 5-amino-4-benzoyl-3-methylthiophene-2-carboxylate

登记号

• PubChem SID: 164301941
• PubChem CID: 12394686

理论计算性质

• Acid pKa: 17.072515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2062564
• LogD (pH = 7.4): 4.2062564
• Log P: 4.2062564
• 摩尔折射率: 79.1988 cm^3
• 极化性: 29.832703 Å^3
• 极化表面积: 69.39 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

• 熔点: 119 - 121°C
• 疏水性(logP): 4.044

产品相关信息

• 纯度: 95%