4,6-dimethyl-2H,3H-thieno[2,3-b]pyridin-3-one

• ChemBase ID: 54740
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: c12c(c(cc(n1)C)C)C(=O)CS2
• Canonical SMILES: Cc1cc(C)c2c(n1)SCC2=O
• InChI: InChI=1S/C9H9NOS/c1-5-3-6(2)10-9-8(5)7(11)4-12-9/h3H,4H2,1-2H3
• InChIKey: UNQPXCPQBYBKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2H,3H-thieno[2,3-b]pyridin-3-one
• IUPAC Traditional name: 4,6-dimethyl-2H-thieno[2,3-b]pyridin-3-one
• Synonyms: 4,6-Dimethylthieno[2,3-b]pyridin-3(2H)-one

Database IDs

• MDL Number: MFCD00854260
• PubChem SID: 162059503
• PubChem CID: 719883

CALCULATED PROPERTIES

• Acid pKa: 6.250725
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4496479
• LogD (pH = 7.4): 0.36248174
• Log P: 1.5706823
• Molar Refractivity: 50.5975 cm^3
• Polarizability: 19.030325 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false