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

• ChemBase ID: 310681
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(c(c2c(s1)nc(c(c2C)C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)c(C)c(c(n2)C)C
• InChI: InChI=1S/C12H14N2O2S/c1-5-6(2)8-9(13)10(12(15)16-4)17-11(8)14-7(5)3/h13H2,1-4H3
• InChIKey: DNCHEHSKQMFCER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 319491-25-3
• MDL Number: MFCD00440677

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.113319
• LogD (pH = 7.4): 3.1142516
• Log P: 3.1142635
• Molar Refractivity: 68.3775 cm^3
• Polarizability: 25.807028 Å^3
• Polar Surface Area: 65.21 Å^2