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

• ChemBase ID: 249407
• Molecular Formular: C12H16N2OS2
• Molecular Mass: 268.39824
• Monoisotopic Mass: 268.07040514
• SMILES: c12c(nc([nH]c2=O)S)sc(c1CC(CC)C)C
• Canonical SMILES: CCC(Cc1c(C)sc2c1c(=O)[nH]c(n2)S)C
• InChI: InChI=1S/C12H16N2OS2/c1-4-6(2)5-8-7(3)17-11-9(8)10(15)13-12(16)14-11/h6H,4-5H2,1-3H3,(H2,13,14,15,16)
• InChIKey: CDOWCHCRGNKYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655782
• PubChem SID: 164305317
• PubChem CID: 4962356

CALCULATED PROPERTIES

• Acid pKa: 6.5046945
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4495687
• LogD (pH = 7.4): 3.7349443
• Log P: 4.4867973
• Molar Refractivity: 75.373 cm^3
• Polarizability: 27.651491 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.998

Product Information

• Purity: 95%