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

• ChemBase ID: 238673
• Molecular Formular: C15H14N2OS2
• Molecular Mass: 302.41446
• Monoisotopic Mass: 302.05475508
• SMILES: c12c(nc(n(c1=O)C)S)scc2c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1csc2c1c(=O)n(c(n2)S)C
• InChI: InChI=1S/C15H14N2OS2/c1-8-4-5-10(6-9(8)2)11-7-20-13-12(11)14(18)17(3)15(19)16-13/h4-7H,1-3H3,(H,16,19)
• InChIKey: UDKXJQPVAJAGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06355955
• PubChem SID: 164294583
• PubChem CID: 2492728

CALCULATED PROPERTIES

• Acid pKa: 6.457714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.562717
• LogD (pH = 7.4): 3.8275733
• Log P: 4.604534
• Molar Refractivity: 87.0392 cm^3
• Polarizability: 33.059093 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.977

Product Information

• Purity: 95%