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

• ChemBase ID: 238009
• Molecular Formular: C13H9N3OS
• Molecular Mass: 255.29506
• Monoisotopic Mass: 255.04663292
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cnccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1cccnc1
• InChI: InChI=1S/C13H9N3OS/c17-12-10-5-1-2-6-11(10)15-13(18)16(12)9-4-3-7-14-8-9/h1-8H,(H,15,18)
• InChIKey: RVKDBLWQYGIZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00113288
• PubChem SID: 164293919
• PubChem CID: 2725832

CALCULATED PROPERTIES

• Acid pKa: 5.862187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2773304
• LogD (pH = 7.4): 1.4153638
• Log P: 2.424314
• Molar Refractivity: 73.1756 cm^3
• Polarizability: 26.942253 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.439

Product Information

• Purity: 95%