6-ethyl-3-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 231664
• Molecular Formular: C9H10N2OS2
• Molecular Mass: 226.3185
• Monoisotopic Mass: 226.02345495
• SMILES: c12c(c(=O)n(c(n1)S)C)cc(s2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(c(n2)S)C
• InChI: InChI=1S/C9H10N2OS2/c1-3-5-4-6-7(14-5)10-9(13)11(2)8(6)12/h4H,3H2,1-2H3,(H,10,13)
• InChIKey: KGHKMMOAANAPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-3-methyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-Ethyl-2-mercapto-3-methyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03978454
• PubChem SID: 164287574
• PubChem CID: 2431971

CALCULATED PROPERTIES

• Acid pKa: 6.2949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9646192
• LogD (pH = 7.4): 2.1674216
• Log P: 3.0208955
• Molar Refractivity: 61.4009 cm^3
• Polarizability: 22.235796 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.169

Product Information

• Purity: 95%