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

• ChemBase ID: 232036
• Molecular Formular: C16H16N2O2S2
• Molecular Mass: 332.44044
• Monoisotopic Mass: 332.06531976
• SMILES: n1(c(nc2c(c1=O)c(c(s2)C)CC)S)c1c(cc(cc1)O)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)c1ccc(cc1C)O
• InChI: InChI=1S/C16H16N2O2S2/c1-4-11-9(3)22-14-13(11)15(20)18(16(21)17-14)12-6-5-10(19)7-8(12)2/h5-7,19H,4H2,1-3H3,(H,17,21)
• InChIKey: SQMXURMJCJFVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660670
• PubChem SID: 164287946
• PubChem CID: 4658043

CALCULATED PROPERTIES

• Acid pKa: 5.9560766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2841554
• LogD (pH = 7.4): 4.415461
• Log P: 5.402131
• Molar Refractivity: 93.3188 cm^3
• Polarizability: 34.27116 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.59

Product Information

• Purity: 95%