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

• ChemBase ID: 241195
• Molecular Formular: C16H16N2O2S2
• Molecular Mass: 332.44044
• Monoisotopic Mass: 332.06531976
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)OC)S)sc(c2CC)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)c1ccc(cc1)OC
• InChI: InChI=1S/C16H16N2O2S2/c1-4-12-9(2)22-14-13(12)15(19)18(16(21)17-14)10-5-7-11(20-3)8-6-10/h5-8H,4H2,1-3H3,(H,17,21)
• InChIKey: XCDUJPDXRVMINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364468
• PubChem SID: 164297105
• PubChem CID: 2561747

CALCULATED PROPERTIES

• Acid pKa: 5.9421787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9130344
• LogD (pH = 7.4): 4.04871
• Log P: 5.034604
• Molar Refractivity: 92.7599 cm^3
• Polarizability: 34.416008 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.015

Product Information

• Purity: 95%