3-(4-methylpyridin-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 237530
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C14H11N3OS/c1-9-6-7-15-12(8-9)17-13(18)10-4-2-3-5-11(10)16-14(17)19/h2-8H,1H3,(H,16,19)
• InChIKey: ALWSKTUDQZENGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpyridin-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(4-methylpyridin-2-yl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-mercapto-3-(4-methylpyridin-2-yl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06364475
• PubChem SID: 164293440
• PubChem CID: 2561769

CALCULATED PROPERTIES

• Acid pKa: 5.879668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3935509
• LogD (pH = 7.4): 2.5284014
• Log P: 3.532193
• Molar Refractivity: 78.5303 cm^3
• Polarizability: 28.708994 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.938

Product Information

• Purity: 95%