3-(furan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 234058
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: n1(c(nc2c(c1=O)cccc2)S)Cc1occc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1Cc1ccco1
• InChI: InChI=1S/C13H10N2O2S/c16-12-10-5-1-2-6-11(10)14-13(18)15(12)8-9-4-3-7-17-9/h1-7H,8H2,(H,14,18)
• InChIKey: DZUDSAYOEVFSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(furan-2-ylmethyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(2-furylmethyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD00124170
• PubChem SID: 164289968
• PubChem CID: 801286

CALCULATED PROPERTIES

• Acid pKa: 6.252473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.704024
• LogD (pH = 7.4): 1.8949373
• Log P: 2.7687478
• Molar Refractivity: 72.5584 cm^3
• Polarizability: 26.375668 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.829

Product Information

• Purity: 95%