methyl 3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate

• ChemBase ID: 238815
• Molecular Formular: C17H13ClN2O3S
• Molecular Mass: 360.81472
• Monoisotopic Mass: 360.03354097
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)OC)c2)S)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n(c2=O)Cc1ccccc1Cl)S
• InChI: InChI=1S/C17H13ClN2O3S/c1-23-16(22)10-6-7-12-14(8-10)19-17(24)20(15(12)21)9-11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,19,24)
• InChIKey: AVUGMIVGHLKGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate
• IUPAC Traditional name: methyl 3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylquinazoline-7-carboxylate
• Synonyms: methyl 3-(2-chlorobenzyl)-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate

Database IDs

• MDL Number: MFCD06655180
• PubChem SID: 164294725
• PubChem CID: 1838038

CALCULATED PROPERTIES

• Acid pKa: 6.21527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.24554
• LogD (pH = 7.4): 3.426229
• Log P: 4.316023
• Molar Refractivity: 96.9976 cm^3
• Polarizability: 35.826897 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.84

Product Information

• Purity: 95%