methyl 3-formamido-4-methylthiophene-2-carboxylate

• ChemBase编号: 81701
• 分子式: C8H9NO3S
• 平均质量: 199.22696
• 单一同位素质量: 199.03031415
• SMILES: s1c(c(c(c1)C)NC=O)C(=O)OC
• Canonical SMILES: O=CNc1c(C)csc1C(=O)OC
• InChI: InChI=1S/C8H9NO3S/c1-5-3-13-7(8(11)12-2)6(5)9-4-10/h3-4H,1-2H3,(H,9,10)
• InChIKey: PWSUQEJRFKOGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-formamido-4-methylthiophene-2-carboxylate
• IUPAC传统名: methyl 3-formamido-4-methylthiophene-2-carboxylate
• 别名: methyl 3-formylamino-4-methylthiophene-2-carboxylate

登记号

• MDL号: MFCD00102646
• PubChem SID: 162068820
• PubChem CID: 2777642

理论计算性质

• Acid pKa: 12.195995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.242037
• LogD (pH = 7.4): 2.2420306
• Log P: 2.2420373
• 摩尔折射率: 50.3869 cm^3
• 极化性: 18.338102 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true