methyl 5-carbamoyl-2-(2-cyanoacetamido)-4-methylthiophene-3-carboxylate

• ChemBase编号: 36814
• 分子式: C11H11N3O4S
• 平均质量: 281.28774
• 单一同位素质量: 281.04702685
• SMILES: c1(c(NC(=O)CC#N)sc(c1C)C(=O)N)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)N
• InChI: InChI=1S/C11H11N3O4S/c1-5-7(11(17)18-2)10(14-6(15)3-4-12)19-8(5)9(13)16/h3H2,1-2H3,(H2,13,16)(H,14,15)
• InChIKey: WTZADDHMMZWFHI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03759373
• PubChem SID: 161000121
• PubChem CID: 5147446

理论计算性质

• Acid pKa: 9.783864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2575281
• LogD (pH = 7.4): 1.2558492
• Log P: 1.2575495
• 摩尔折射率: 68.4391 cm^3
• 极化性: 24.851366 Å^3
• 极化表面积: 122.28 Å^2
• 可自由旋转的化学键: 5
• 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