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

• ChemBase ID: 249437
• Molecular Formular: C14H12N2OS2
• Molecular Mass: 288.38788
• Monoisotopic Mass: 288.03910501
• SMILES: c12c(c(=O)[nH]c(n1)S)c(cs2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1csc2c1c(=O)[nH]c(n2)S
• InChI: InChI=1S/C14H12N2OS2/c1-7-3-4-9(5-8(7)2)10-6-19-13-11(10)12(17)15-14(18)16-13/h3-6H,1-2H3,(H2,15,16,17,18)
• InChIKey: FUUWQFCIJLCWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(3,4-dimethylphenyl)-2-sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-(3,4-dimethylphenyl)-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06655808
• PubChem SID: 164305347
• PubChem CID: 4962382

CALCULATED PROPERTIES

• Acid pKa: 6.4395623
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.337361
• LogD (pH = 7.4): 3.5950906
• Log P: 4.380858
• Molar Refractivity: 82.1425 cm^3
• Polarizability: 31.216084 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.9

Product Information

• Purity: 95%