3-(2-methylphenyl)-6-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 230394
• Molecular Formular: C19H14N2OS2
• Molecular Mass: 350.45726
• Monoisotopic Mass: 350.05475508
• SMILES: n1(c(nc2c(c1=O)cc(s2)c1ccccc1)S)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1c(S)nc2c(c1=O)cc(s2)c1ccccc1
• InChI: InChI=1S/C19H14N2OS2/c1-12-7-5-6-10-15(12)21-18(22)14-11-16(13-8-3-2-4-9-13)24-17(14)20-19(21)23/h2-11H,1H3,(H,20,23)
• InChIKey: YMTRYKBJEQDGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-6-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-methylphenyl)-6-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-Mercapto-6-phenyl-3-o-tolyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03655072
• PubChem SID: 164286304
• PubChem CID: 2383136

CALCULATED PROPERTIES

• Acid pKa: 6.0513206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.647614
• LogD (pH = 7.4): 4.794292
• Log P: 5.745777
• Molar Refractivity: 101.5597 cm^3
• Polarizability: 39.258396 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.139

Product Information

• Purity: 95%