methyl 3-amino-5-chloro-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 123709
• 分子式: C11H11ClN2O2S
• 平均质量: 270.73524
• 单一同位素质量: 270.02297628
• SMILES: c1(c(c2c(s1)nc(c(c2C)Cl)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)c(C)c(c(n2)C)Cl
• InChI: InChI=1S/C11H11ClN2O2S/c1-4-6-8(13)9(11(15)16-3)17-10(6)14-5(2)7(4)12/h13H2,1-3H3
• InChIKey: QUTCTCKMHGNWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-5-chloro-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-amino-5-chloro-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-amino-5-chloro-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

登记号

• PubChem SID: 162218062
• PubChem CID: 45491877

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2048764
• LogD (pH = 7.4): 3.2048867
• Log P: 3.204887
• 摩尔折射率: 68.1411 cm^3
• 极化性: 25.985477 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true