3-(4-nitrophenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230261
• Molecular Formular: C14H9N3O3S
• Molecular Mass: 299.30456
• Monoisotopic Mass: 299.03646216
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C14H9N3O3S/c18-13-11-3-1-2-4-12(11)15-14(21)16(13)9-5-7-10(8-6-9)17(19)20/h1-8H,(H,15,21)
• InChIKey: IINOGTDZSDDTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(4-nitrophenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-(4-nitro-phenyl)-3H-quinazolin-4-one

Database IDs

• CAS Number: 72176-80-8
• MDL Number: MFCD02380578
• PubChem SID: 164286171
• PubChem CID: 2346869

CALCULATED PROPERTIES

• Acid pKa: 5.7340045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.400228
• LogD (pH = 7.4): 2.5436296
• Log P: 3.5819707
• Molar Refractivity: 82.6572 cm^3
• Polarizability: 29.729431 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.373

Product Information

• Purity: 95%