2-{[(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 122824
• Molecular Formular: C13H14N2O5S
• Molecular Mass: 310.32566
• Monoisotopic Mass: 310.06234256
• SMILES: c12c(=O)[nH]c(nc1cc(c(c2)OC)OC)CSCC(=O)O
• Canonical SMILES: COc1cc2nc(CSCC(=O)O)[nH]c(=O)c2cc1OC
• InChI: InChI=1S/C13H14N2O5S/c1-19-9-3-7-8(4-10(9)20-2)14-11(15-13(7)18)5-21-6-12(16)17/h3-4H,5-6H2,1-2H3,(H,16,17)(H,14,15,18)
• InChIKey: FRMMRJRZNGUTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]sulfanyl}acetic acid
• Synonyms: 2-(((6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-2-yl)methyl)thio)acetic acid

Database IDs

• PubChem SID: 162217177
• PubChem CID: 42481102

CALCULATED PROPERTIES

• Acid pKa: 3.2657566
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1466215
• LogD (pH = 7.4): -3.2252288
• Log P: -0.21904689
• Molar Refractivity: 79.0287 cm^3
• Polarizability: 29.258038 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true