2-[(3-benzyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 231580
• Molecular Formular: C17H14N2O3S
• Molecular Mass: 326.36966
• Monoisotopic Mass: 326.07251332
• SMILES: n1(c(nc2c(c1=O)cccc2)SCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C17H14N2O3S/c20-15(21)11-23-17-18-14-9-5-4-8-13(14)16(22)19(17)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)
• InChIKey: WGWDYFSTIFSBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-benzyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl]acetic acid
• Synonyms: (3-Benzyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD02744009
• PubChem SID: 164287490
• PubChem CID: 863339

CALCULATED PROPERTIES

• Acid pKa: 3.6725786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4353772
• LogD (pH = 7.4): -0.05474162
• Log P: 3.2621598
• Molar Refractivity: 91.0507 cm^3
• Polarizability: 33.710552 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%