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

• ChemBase ID: 121619
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: [nH]1c(=O)c2c(nc1SCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CSc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C10H8N2O3S/c13-8(14)5-16-10-11-7-4-2-1-3-6(7)9(15)12-10/h1-4H,5H2,(H,13,14)(H,11,12,15)
• InChIKey: MVJSWCZVASBMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid
• Synonyms: 2-((4-oxo-3,4-dihydroquinazolin-2-yl)thio)acetic acid

Database IDs

• PubChem SID: 162215972
• PubChem CID: 729495

CALCULATED PROPERTIES

• Acid pKa: 3.3610663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81746817
• LogD (pH = 7.4): -2.1072793
• Log P: 1.1800269
• Molar Refractivity: 61.5414 cm^3
• Polarizability: 22.34786 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true