2-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)-3-phenylpropanoic acid

• ChemBase ID: 234718
• Molecular Formular: C17H14N2O3S
• Molecular Mass: 326.36966
• Monoisotopic Mass: 326.07251332
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C(C(=O)O)Cc1ccccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1C(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H14N2O3S/c20-15-12-8-4-5-9-13(12)18-17(23)19(15)14(16(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,23)(H,21,22)
• InChIKey: VEPJYVUGUPXMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(4-oxo-2-sulfanylquinazolin-3-yl)-3-phenylpropanoic acid
• Synonyms: 2-(2-mercapto-4-oxoquinazolin-3(4H)-yl)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD06336997
• PubChem SID: 164290628
• PubChem CID: 3689756

CALCULATED PROPERTIES

• Acid pKa: 3.4274247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5807711
• LogD (pH = 7.4): -0.44615373
• Log P: 3.521863
• Molar Refractivity: 90.7524 cm^3
• Polarizability: 33.70692 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.157

Product Information

• Purity: 95%