2-[(2-oxooxolan-3-yl)sulfanyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 192154
• Molecular Formular: C12H10N2O3S
• Molecular Mass: 262.2844
• Monoisotopic Mass: 262.04121319
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)SC1C(=O)OCC1
• Canonical SMILES: O=C1OCCC1Sc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C12H10N2O3S/c15-10-7-3-1-2-4-8(7)13-12(14-10)18-9-5-6-17-11(9)16/h1-4,9H,5-6H2,(H,13,14,15)
• InChIKey: DICBSOIWEMJUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxooxolan-3-yl)sulfanyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(2-oxooxolan-3-yl)sulfanyl]-3H-quinazolin-4-one

Database IDs

• PubChem SID: 164248064
• PubChem CID: 2927055

CALCULATED PROPERTIES

• Acid pKa: 8.973273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5601546
• LogD (pH = 7.4): 1.5501773
• Log P: 1.5602957
• Molar Refractivity: 68.9522 cm^3
• Polarizability: 25.533253 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds