N-(2,5-dichlorophenyl)-4-oxo-3-phenyl-2-sulfanyl-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 230206
• Molecular Formular: C21H13Cl2N3O2S
• Molecular Mass: 442.31782
• Monoisotopic Mass: 441.01055303
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)Nc1cc(ccc1Cl)Cl)c2)S)c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1ccc2c(c1)nc(n(c2=O)c1ccccc1)S)Cl
• InChI: InChI=1S/C21H13Cl2N3O2S/c22-13-7-9-16(23)18(11-13)24-19(27)12-6-8-15-17(10-12)25-21(29)26(20(15)28)14-4-2-1-3-5-14/h1-11H,(H,24,27)(H,25,29)
• InChIKey: HULNVWOAKBKFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dichlorophenyl)-4-oxo-3-phenyl-2-sulfanyl-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: N-(2,5-dichlorophenyl)-4-oxo-3-phenyl-2-sulfanylquinazoline-7-carboxamide
• Synonyms: 2-Mercapto-4-oxo-3-phenyl-3,4-dihydro-quinazoline-7-carboxylic acid (2,5-dichloro-phenyl)-amide

Database IDs

• MDL Number: MFCD06660650
• PubChem SID: 164286116
• PubChem CID: 3721754

CALCULATED PROPERTIES

• Acid pKa: 5.7627716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.7694616
• LogD (pH = 7.4): 4.9072766
• Log P: 5.941961
• Molar Refractivity: 120.4756 cm^3
• Polarizability: 44.22035 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.386

Product Information

• Purity: 95%