methyl 3-(furan-2-ylmethyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate

• ChemBase ID: 240125
• Molecular Formular: C15H12N2O4S
• Molecular Mass: 316.33178
• Monoisotopic Mass: 316.05177787
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)OC)c2)S)Cc1occc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n(c2=O)Cc1ccco1)S
• InChI: InChI=1S/C15H12N2O4S/c1-20-14(19)9-4-5-11-12(7-9)16-15(22)17(13(11)18)8-10-3-2-6-21-10/h2-7H,8H2,1H3,(H,16,22)
• InChIKey: CYEPVQZSQSVMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02649156
• PubChem SID: 164296035
• PubChem CID: 739250

CALCULATED PROPERTIES

• Acid pKa: 6.169487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6946578
• LogD (pH = 7.4): 1.8639046
• Log P: 2.7722247
• Molar Refractivity: 84.5837 cm^3
• Polarizability: 30.850945 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.303

Product Information

• Purity: 95%