methyl 2-(2-cyanoacetamido)-4,5-dimethylthiophene-3-carboxylate

• ChemBase编号: 36863
• 分子式: C11H12N2O3S
• 平均质量: 252.28958
• 单一同位素质量: 252.05686325
• SMILES: c1(c(NC(=O)CC#N)sc(c1C)C)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C(=O)OC)C)C
• InChI: InChI=1S/C11H12N2O3S/c1-6-7(2)17-10(9(6)11(15)16-3)13-8(14)4-5-12/h4H2,1-3H3,(H,13,14)
• InChIKey: FTSDQWUIWYOWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-cyanoacetamido)-4,5-dimethylthiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-cyanoacetamido)-4,5-dimethylthiophene-3-carboxylate
• 别名: Methyl 2-[(cyanoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate

登记号

• MDL号: MFCD03387850
• PubChem SID: 161000170
• PubChem CID: 4421593

理论计算性质

• Acid pKa: 10.059142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.920319
• LogD (pH = 7.4): 2.919427
• Log P: 2.9203305
• 摩尔折射率: 64.6329 cm^3
• 极化性: 23.635532 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false