3-(furan-2-ylmethyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 240626
• Molecular Formular: C14H10N2O4S
• Molecular Mass: 302.3052
• Monoisotopic Mass: 302.03612781
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)Cc1occc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n(c2=O)Cc1ccco1)S
• InChI: InChI=1S/C14H10N2O4S/c17-12-10-4-3-8(13(18)19)6-11(10)15-14(21)16(12)7-9-2-1-5-20-9/h1-6H,7H2,(H,15,21)(H,18,19)
• InChIKey: JSUINPAUKUKEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-(furan-2-ylmethyl)-4-oxo-2-sulfanylquinazoline-7-carboxylic acid
• Synonyms: 3-(2-furylmethyl)-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD03030062
• PubChem SID: 164296536
• PubChem CID: 2546207

CALCULATED PROPERTIES

• Acid pKa: 3.5121417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38076234
• LogD (pH = 7.4): -1.8064826
• Log P: 2.4263306
• Molar Refractivity: 79.8146 cm^3
• Polarizability: 28.781462 Å^3
• Polar Surface Area: 83.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%