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

• ChemBase ID: 232981
• Molecular Formular: C12H16N2OS2
• Molecular Mass: 268.39824
• Monoisotopic Mass: 268.07040514
• SMILES: n1(c(=O)c2c(nc1S)sc(c2C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)c(C)c(s2)C)C
• InChI: InChI=1S/C12H16N2OS2/c1-6(2)5-14-11(15)9-7(3)8(4)17-10(9)13-12(14)16/h6H,5H2,1-4H3,(H,13,16)
• InChIKey: LVNVIOCVTPORHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-(2-methylpropyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-3-(2-methylpropyl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-isobutyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD04632089
• PubChem SID: 164288891
• PubChem CID: 2412466

CALCULATED PROPERTIES

• Acid pKa: 6.4887815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2963486
• LogD (pH = 7.4): 3.5741591
• Log P: 4.334051
• Molar Refractivity: 75.6623 cm^3
• Polarizability: 27.65211 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.546

Product Information

• Purity: 95%