methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 256328
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(sc2c(c1C)cc(cn2)C(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1C)cc(cn2)C(=O)C
• InChI: InChI=1S/C12H11NO3S/c1-6-9-4-8(7(2)14)5-13-11(9)17-10(6)12(15)16-3/h4-5H,1-3H3
• InChIKey: PIHBPKIULNRLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD10686851
• PubChem SID: 164312238
• PubChem CID: 28819524

CALCULATED PROPERTIES

• Acid pKa: 15.444693
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.206033
• LogD (pH = 7.4): 2.2060454
• Log P: 2.2060456
• Molar Refractivity: 64.4472 cm^3
• Polarizability: 24.914497 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%