4-oxo-3-(2-phenylethyl)-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 237965
• Molecular Formular: C17H14N2O3S
• Molecular Mass: 326.36966
• Monoisotopic Mass: 326.07251332
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)CCc1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n(c2=O)CCc1ccccc1)S
• InChI: InChI=1S/C17H14N2O3S/c20-15-13-7-6-12(16(21)22)10-14(13)18-17(23)19(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,23)(H,21,22)
• InChIKey: BFIFNXFMOMBYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030057
• PubChem SID: 164293875
• PubChem CID: 3292547

CALCULATED PROPERTIES

• Acid pKa: 3.516232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6411822
• LogD (pH = 7.4): -0.4457005
• Log P: 3.6547453
• Molar Refractivity: 92.1787 cm^3
• Polarizability: 33.67883 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 3.454

Product Information

• Purity: 95%