methyl 4-oxo-3-phenyl-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate

• ChemBase ID: 236186
• Molecular Formular: C16H12N2O3S
• Molecular Mass: 312.34308
• Monoisotopic Mass: 312.05686325
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)OC)c2)S)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n(c2=O)c1ccccc1)S
• InChI: InChI=1S/C16H12N2O3S/c1-21-15(20)10-7-8-12-13(9-10)17-16(22)18(14(12)19)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,22)
• InChIKey: QSMGBQNWQGFRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-3-phenyl-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate
• IUPAC Traditional name: methyl 4-oxo-3-phenyl-2-sulfanylquinazoline-7-carboxylate
• Synonyms: methyl 2-mercapto-4-oxo-3-phenyl-3,4-dihydroquinazoline-7-carboxylate

Database IDs

• MDL Number: MFCD04036124
• PubChem SID: 164292096
• PubChem CID: 2060527

CALCULATED PROPERTIES

• Acid pKa: 5.910464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5148537
• LogD (pH = 7.4): 2.6500764
• Log P: 3.6454635
• Molar Refractivity: 87.3578 cm^3
• Polarizability: 32.269623 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.757

Product Information

• Purity: 95%