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

• ChemBase ID: 118699
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(c(c2c(s1)nc(cc2C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)c(C)cc(n2)C
• InChI: InChI=1S/C11H12N2O2S/c1-5-4-6(2)13-10-7(5)8(12)9(16-10)11(14)15-3/h4H,12H2,1-3H3
• InChIKey: ZMZJLJJFYBUPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00453376
• PubChem SID: 162103157
• PubChem CID: 753694

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6004455
• LogD (pH = 7.4): 2.6008372
• Log P: 2.6008422
• Molar Refractivity: 63.3363 cm^3
• Polarizability: 24.049427 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.799

Product Information

• Purity: 95+%