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

• ChemBase ID: 232016
• Molecular Formular: C16H16N2O2S2
• Molecular Mass: 332.44044
• Monoisotopic Mass: 332.06531976
• SMILES: n1(c(nc2c(c1=O)c(c(s2)C)C)S)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(S)nc2c(c1=O)c(C)c(s2)C)C
• InChI: InChI=1S/C16H16N2O2S2/c1-8-5-6-12(20-4)11(7-8)18-15(19)13-9(2)10(3)22-14(13)17-16(18)21/h5-7H,1-4H3,(H,17,21)
• InChIKey: HYTAQZHKNYTCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03987286
• PubChem SID: 164287926
• PubChem CID: 2393253

CALCULATED PROPERTIES

• Acid pKa: 5.9409256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9807158
• LogD (pH = 7.4): 4.116893
• Log P: 5.1034565
• Molar Refractivity: 93.2001 cm^3
• Polarizability: 34.342674 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.985

Product Information

• Purity: 95%