3-benzyl-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 233947
• Molecular Formular: C16H12N2O3S
• Molecular Mass: 312.34308
• Monoisotopic Mass: 312.05686325
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n(c2=O)Cc1ccccc1)S
• InChI: InChI=1S/C16H12N2O3S/c19-14-12-7-6-11(15(20)21)8-13(12)17-16(22)18(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,22)(H,20,21)
• InChIKey: HTASGNOHACSDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-benzyl-4-oxo-2-sulfanylquinazoline-7-carboxylic acid
• Synonyms: 3-benzyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD03030054
• PubChem SID: 164289857
• PubChem CID: 2427289

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.513885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3476993
• LogD (pH = 7.4): -0.7567001
• Log P: 3.366084
• Molar Refractivity: 87.4237 cm^3
• Polarizability: 31.840273 Å^3
• Polar Surface Area: 69.97 Å^2

PROPERTIES

Physical Property

• Melting Point: 249 - 250°C
• Hydrophobicity(logP): 3.125

Product Information

• Purity: 95%