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

• ChemBase ID: 123709
• Molecular Formular: C11H11ClN2O2S
• Molecular Mass: 270.73524
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-chloro-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-chloro-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-amino-5-chloro-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

Database IDs

• PubChem SID: 162218062
• PubChem CID: 45491877

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2048764
• LogD (pH = 7.4): 3.2048867
• Log P: 3.204887
• Molar Refractivity: 68.1411 cm^3
• Polarizability: 25.985477 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true