3-methyl-6-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 231745
• Molecular Formular: C13H10N2OS2
• Molecular Mass: 274.3613
• Monoisotopic Mass: 274.02345495
• SMILES: c12c(nc(n(c1=O)C)S)sc(c2)c1ccccc1
• Canonical SMILES: Cn1c(S)nc2c(c1=O)cc(s2)c1ccccc1
• InChI: InChI=1S/C13H10N2OS2/c1-15-12(16)9-7-10(8-5-3-2-4-6-8)18-11(9)14-13(15)17/h2-7H,1H3,(H,14,17)
• InChIKey: RLGAFBGPXFDVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-methyl-6-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-Mercapto-3-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD06380338
• PubChem SID: 164287655
• PubChem CID: 2466780

CALCULATED PROPERTIES

• Acid pKa: 6.426397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.530014
• LogD (pH = 7.4): 2.7818687
• Log P: 3.5743973
• Molar Refractivity: 76.7409 cm^3
• Polarizability: 29.53686 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.239

Product Information

• Purity: 95%