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

• ChemBase ID: 230850
• Molecular Formular: C14H12N2OS2
• Molecular Mass: 288.38788
• Monoisotopic Mass: 288.03910501
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)sc(c2C)C
• Canonical SMILES: Sc1nc2sc(c(c2c(=O)n1c1ccccc1)C)C
• InChI: InChI=1S/C14H12N2OS2/c1-8-9(2)19-12-11(8)13(17)16(14(18)15-12)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,18)
• InChIKey: BRIBZHXSWJHTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-3-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-Mercapto-5,6-dimethyl-3-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 59898-64-5
• MDL Number: MFCD00519014
• PubChem SID: 164286760
• PubChem CID: 695714

CALCULATED PROPERTIES

• Acid pKa: 5.9573135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6301546
• LogD (pH = 7.4): 3.7664542
• Log P: 4.7477064
• Molar Refractivity: 81.6957 cm^3
• Polarizability: 30.048277 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.49

Product Information

• Purity: 95%