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

• ChemBase ID: 241196
• Molecular Formular: C18H18N2O2S2
• Molecular Mass: 358.47772
• Monoisotopic Mass: 358.08096983
• SMILES: n1(c(=O)c2c(nc1S)scc2c1ccc(cc1)C)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)c1csc2c1c(=O)n(c(n2)S)CC1CCCO1
• InChI: InChI=1S/C18H18N2O2S2/c1-11-4-6-12(7-5-11)14-10-24-16-15(14)17(21)20(18(23)19-16)9-13-3-2-8-22-13/h4-7,10,13H,2-3,8-9H2,1H3,(H,19,23)
• InChIKey: OOORYHQKUKLTLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364467
• PubChem SID: 164297106
• PubChem CID: 4849882

CALCULATED PROPERTIES

• Acid pKa: 6.4579296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4679213
• LogD (pH = 7.4): 3.7328637
• Log P: 4.5097017
• Molar Refractivity: 100.2527 cm^3
• Polarizability: 38.62482 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.971

Product Information

• Purity: 95%