3-(2-methylphenyl)-5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 232977
• Molecular Formular: C19H14N2OS2
• Molecular Mass: 350.45726
• Monoisotopic Mass: 350.05475508
• SMILES: n1(c(nc2c(c1=O)c(cs2)c1ccccc1)S)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1c(S)nc2c(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C19H14N2OS2/c1-12-7-5-6-10-15(12)21-18(22)16-14(13-8-3-2-4-9-13)11-24-17(16)20-19(21)23/h2-11H,1H3,(H,20,23)
• InChIKey: NHZUDTZGTFXJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04632134
• PubChem SID: 164288887
• PubChem CID: 2412487

CALCULATED PROPERTIES

• Acid pKa: 6.0626073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.652975
• LogD (pH = 7.4): 4.8013983
• Log P: 5.749071
• Molar Refractivity: 101.7756 cm^3
• Polarizability: 39.25272 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 4.929

Product Information

• Purity: 95%