2-({3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanyl)acetic acid

• ChemBase ID: 234614
• Molecular Formular: C19H19N3O5S2
• Molecular Mass: 433.50126
• Monoisotopic Mass: 433.07661272
• SMILES: n1(c(nc2c(c1=O)cccc2)SCC(=O)O)c1cc(S(=O)(=O)N(C)C)ccc1C
• Canonical SMILES: OC(=O)CSc1nc2ccccc2c(=O)n1c1cc(ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H19N3O5S2/c1-12-8-9-13(29(26,27)21(2)3)10-16(12)22-18(25)14-6-4-5-7-15(14)20-19(22)28-11-17(23)24/h4-10H,11H2,1-3H3,(H,23,24)
• InChIKey: SZYQJZPCYGASEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl}sulfanyl)acetic acid
• Synonyms: [(3-{5-[(dimethylamino)sulfonyl]-2-methylphenyl}-4-oxo-3,4-dihydroquinazolin-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD06335182
• PubChem SID: 164290524
• PubChem CID: 2115212

CALCULATED PROPERTIES

• Acid pKa: 3.0265844
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.32416105
• LogD (pH = 7.4): -0.70890087
• Log P: 2.7624493
• Molar Refractivity: 113.2082 cm^3
• Polarizability: 42.840603 Å^3
• Polar Surface Area: 107.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%