2-({3-[(2-methoxyphenyl)methyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanyl)acetic acid

• ChemBase ID: 243937
• Molecular Formular: C18H16N2O4S
• Molecular Mass: 356.39564
• Monoisotopic Mass: 356.083078
• SMILES: n1(c(nc2c(c1=O)cccc2)SCC(=O)O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1c(SCC(=O)O)nc2c(c1=O)cccc2
• InChI: InChI=1S/C18H16N2O4S/c1-24-15-9-5-2-6-12(15)10-20-17(23)13-7-3-4-8-14(13)19-18(20)25-11-16(21)22/h2-9H,10-11H2,1H3,(H,21,22)
• InChIKey: IAOHSOLPIVDWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(2-methoxyphenyl)methyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl}sulfanyl)acetic acid
• Synonyms: {[3-(2-methoxybenzyl)-4-oxo-3,4-dihydroquinazolin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06347918
• PubChem SID: 164299847
• PubChem CID: 2090932

CALCULATED PROPERTIES

• Acid pKa: 3.4252791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0390809
• LogD (pH = 7.4): -0.2924503
• Log P: 3.1044884
• Molar Refractivity: 97.5139 cm^3
• Polarizability: 36.245422 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.54

Product Information

• Purity: 95%