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

• ChemBase ID: 232047
• Molecular Formular: C16H16N2OS2
• Molecular Mass: 316.44104
• Monoisotopic Mass: 316.07040514
• SMILES: n1(c(nc2c(c1=O)c(c(s2)C)CC)S)c1cc(ccc1)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)c1cccc(c1)C
• InChI: InChI=1S/C16H16N2OS2/c1-4-12-10(3)21-14-13(12)15(19)18(16(20)17-14)11-7-5-6-9(2)8-11/h5-8H,4H2,1-3H3,(H,17,20)
• InChIKey: GRBZFJIXUSVHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988191
• PubChem SID: 164287957
• PubChem CID: 2433130

CALCULATED PROPERTIES

• Acid pKa: 6.035331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.604716
• LogD (pH = 7.4): 4.7489796
• Log P: 5.7056966
• Molar Refractivity: 91.3379 cm^3
• Polarizability: 33.649963 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.518

Product Information

• Purity: 95%