N-(2-methoxyphenyl)-2-sulfanylquinoline-4-carboxamide

• ChemBase ID: 232785
• Molecular Formular: C17H14N2O2S
• Molecular Mass: 310.37026
• Monoisotopic Mass: 310.0775987
• SMILES: C(=O)(c1c2c(nc(c1)S)cccc2)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1cc(S)nc2c1cccc2
• InChI: InChI=1S/C17H14N2O2S/c1-21-15-9-5-4-8-14(15)19-17(20)12-10-16(22)18-13-7-3-2-6-11(12)13/h2-10H,1H3,(H,18,22)(H,19,20)
• InChIKey: HSWQFOBCVUXWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-2-sulfanylquinoline-4-carboxamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-2-sulfanylquinoline-4-carboxamide
• Synonyms: 2-mercapto-N-(2-methoxyphenyl)quinoline-4-carboxamide

Database IDs

• MDL Number: MFCD03150801
• PubChem SID: 164288695
• PubChem CID: 2342202

CALCULATED PROPERTIES

• Acid pKa: 7.7745643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7505615
• LogD (pH = 7.4): 3.60664
• Log P: 3.7527788
• Molar Refractivity: 90.2993 cm^3
• Polarizability: 35.14944 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.245

Product Information

• Purity: 95%