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

• ChemBase ID: 121620
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C11H10N2O3S/c1-6(10(15)16)17-11-12-8-5-3-2-4-7(8)9(14)13-11/h2-6H,1H3,(H,15,16)(H,12,13,14)
• InChIKey: VYCHQMHTSPQPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 328977-86-2
• MDL Number: MFCD07200224
• PubChem SID: 162215973
• PubChem CID: 2772436

CALCULATED PROPERTIES

• Acid pKa: 3.429443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18161713
• LogD (pH = 7.4): -1.5215844
• Log P: 1.8827748
• Molar Refractivity: 66.0353 cm^3
• Polarizability: 24.174818 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true