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

• ChemBase ID: 123077
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C11H10N2O3S/c14-10(15)6-17-5-9-12-8-4-2-1-3-7(8)11(16)13-9/h1-4H,5-6H2,(H,14,15)(H,12,13,16)
• InChIKey: JOCGAEKYARPXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217430
• PubChem CID: 7152097

CALCULATED PROPERTIES

• Acid pKa: 3.673575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.429656
• LogD (pH = 7.4): -2.8169606
• Log P: 0.080759875
• Molar Refractivity: 66.1023 cm^3
• Polarizability: 24.151533 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true