5-(4-methylphenyl)-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 230750
• Molecular Formular: C16H14N2OS2
• Molecular Mass: 314.42516
• Monoisotopic Mass: 314.05475508
• SMILES: c12c(nc(n(c1=O)CC=C)S)scc2c1ccc(cc1)C
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c(cs2)c1ccc(cc1)C
• InChI: InChI=1S/C16H14N2OS2/c1-3-8-18-15(19)13-12(9-21-14(13)17-16(18)20)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,17,20)
• InChIKey: GQYVIKWQWHCEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(4-methylphenyl)-3-(prop-2-en-1-yl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Allyl-2-mercapto-5-p-tolyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD01124543
• PubChem SID: 164286660
• PubChem CID: 700920

CALCULATED PROPERTIES

• Acid pKa: 6.454709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.780282
• LogD (pH = 7.4): 4.043876
• Log P: 4.8223624
• Molar Refractivity: 91.1607 cm^3
• Polarizability: 34.741314 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.302

Product Information

• Purity: 95%