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

• ChemBase编号: 26883
• 分子式: C10H11ClN2O4S
• 平均质量: 290.72334
• 单一同位素质量: 290.01280552
• SMILES: c1(c(c(c(s1)C(=O)N)C)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)N
• InChI: InChI=1S/C10H11ClN2O4S/c1-4-6(10(16)17-2)9(13-5(14)3-11)18-7(4)8(12)15/h3H2,1-2H3,(H2,12,15)(H,13,14)
• InChIKey: KNIKCCUYRNUKPD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03423374
• PubChem SID: 160990190
• PubChem CID: 17372686

理论计算性质

• Acid pKa: 9.770428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8446939
• LogD (pH = 7.4): 1.8429625
• Log P: 1.844716
• 摩尔折射率: 67.8689 cm^3
• 极化性: 25.044443 Å^3
• 极化表面积: 98.49 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