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

• ChemBase ID: 234371
• Molecular Formular: C14H18N2O2S2
• Molecular Mass: 310.43492
• Monoisotopic Mass: 310.08096983
• SMILES: n1(c(=O)c2c(nc1S)sc(c2CC)C)CC1OCCC1
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)CC1CCCO1
• InChI: InChI=1S/C14H18N2O2S2/c1-3-10-8(2)20-12-11(10)13(17)16(14(19)15-12)7-9-5-4-6-18-9/h9H,3-7H2,1-2H3,(H,15,19)
• InChIKey: KXKJAERVMXBKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03943788
• PubChem SID: 164290281
• PubChem CID: 4830005

CALCULATED PROPERTIES

• Acid pKa: 6.461252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.91199
• LogD (pH = 7.4): 3.1781797
• Log P: 3.952906
• Molar Refractivity: 84.7738 cm^3
• Polarizability: 31.324564 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.061

Product Information

• Purity: 95%