6-methyl-5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 249435
• Molecular Formular: C13H10N2OS2
• Molecular Mass: 274.3613
• Monoisotopic Mass: 274.02345495
• SMILES: c12c(c(=O)[nH]c(n1)S)c(c(s2)C)c1ccccc1
• Canonical SMILES: Cc1sc2c(c1c1ccccc1)c(=O)[nH]c(n2)S
• InChI: InChI=1S/C13H10N2OS2/c1-7-9(8-5-3-2-4-6-8)10-11(16)14-13(17)15-12(10)18-7/h2-6H,1H3,(H2,14,15,16,17)
• InChIKey: GQCOGOVWFAPENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-methyl-5-phenyl-2-sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-mercapto-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05744876
• PubChem SID: 164305345
• PubChem CID: 735412

CALCULATED PROPERTIES

• Acid pKa: 6.492853
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9612677
• LogD (pH = 7.4): 3.2415833
• Log P: 3.999876
• Molar Refractivity: 77.1164 cm^3
• Polarizability: 29.449608 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%