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

• ChemBase ID: 249030
• Molecular Formular: C12H10N2O2S2
• Molecular Mass: 278.35
• Monoisotopic Mass: 278.01836957
• SMILES: c12c(nc(n(c1=O)CC)S)scc2c1occc1
• Canonical SMILES: CCn1c(S)nc2c(c1=O)c(cs2)c1ccco1
• InChI: InChI=1S/C12H10N2O2S2/c1-2-14-11(15)9-7(8-4-3-5-16-8)6-18-10(9)13-12(14)17/h3-6H,2H2,1H3,(H,13,17)
• InChIKey: AAPMLRQDLABBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-(furan-2-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-ethyl-5-(furan-2-yl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-ethyl-5-(2-furyl)-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06655607
• PubChem SID: 164304940
• PubChem CID: 4962174

CALCULATED PROPERTIES

• Acid pKa: 6.2186284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9254048
• LogD (pH = 7.4): 2.1066885
• Log P: 2.994746
• Molar Refractivity: 74.0963 cm^3
• Polarizability: 28.27412 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.944

Product Information

• Purity: 95%