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

• ChemBase ID: 231747
• Molecular Formular: C16H16N2OS2
• Molecular Mass: 316.44104
• Monoisotopic Mass: 316.07040514
• SMILES: c12c(nc(n(c1=O)CC(C)C)S)sc(c2)c1ccccc1
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)cc(s2)c1ccccc1)C
• InChI: InChI=1S/C16H16N2OS2/c1-10(2)9-18-15(19)12-8-13(11-6-4-3-5-7-11)21-14(12)17-16(18)20/h3-8,10H,9H2,1-2H3,(H,17,20)
• InChIKey: VPRJYKLDROIXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03987989
• PubChem SID: 164287657
• PubChem CID: 2432618

CALCULATED PROPERTIES

• Acid pKa: 6.523059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.782902
• LogD (pH = 7.4): 4.076168
• Log P: 4.8187003
• Molar Refractivity: 90.4851 cm^3
• Polarizability: 35.06583 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.696

Product Information

• Purity: 95%