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

• ChemBase ID: 232017
• Molecular Formular: C15H14N2OS2
• Molecular Mass: 302.41446
• Monoisotopic Mass: 302.05475508
• SMILES: n1(c(nc2c(c1=O)c(c(s2)C)C)S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(S)nc2c(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C15H14N2OS2/c1-8-5-4-6-11(7-8)17-14(18)12-9(2)10(3)20-13(12)16-15(17)19/h4-7H,1-3H3,(H,16,19)
• InChIKey: WXTNYUXBPDHFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03944955
• PubChem SID: 164287927
• PubChem CID: 968838

CALCULATED PROPERTIES

• Acid pKa: 6.005285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.153971
• LogD (pH = 7.4): 4.2946243
• Log P: 5.261128
• Molar Refractivity: 86.7369 cm^3
• Polarizability: 31.810781 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.989

Product Information

• Purity: 95%