2-methyl-4H,5H-thieno[3,2-c]pyridin-4-one

• ChemBase ID: 64695
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: c1c[nH]c(=O)c2c1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C8H7NOS/c1-5-4-6-7(11-5)2-3-9-8(6)10/h2-4H,1H3,(H,9,10)
• InChIKey: CZZYGMSEVJJFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4H,5H-thieno[3,2-c]pyridin-4-one
• IUPAC Traditional name: 2-methyl-5H-thieno[3,2-c]pyridin-4-one
• Synonyms: 2-Methylthieno[3,2-c]pyridin-4(5H)-one

Database IDs

• CAS Number: 59207-23-7
• MDL Number: MFCD11215545
• PubChem SID: 162030434
• PubChem CID: 18176423

CALCULATED PROPERTIES

• Acid pKa: 12.44637
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8829719
• LogD (pH = 7.4): 1.8829684
• Log P: 1.8829719
• Molar Refractivity: 45.382 cm^3
• Polarizability: 16.395874 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%