N-[3-(4-methylphenyl)sulfanyl-5-nitro-phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide

Systemtic Name: N-[3-(4-methylphenyl)sulfanyl-5-nitro-phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide Openeye Name: 2-(1-methylpyrazol-4-yl)-N-[3-nitro-5-(p-tolylsulfanyl)phenyl]quinoline-4-carboxamide CAS Name: N-[3-[(4-methylphenyl)thio]-5-nitrophenyl]-2-(1-methyl-4-pyrazolyl)-4-quinolinecarboxamide IUPAC Name: N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide Traditional Name: 2-(1-methylpyrazol-4-yl)-N-[3-nitro-5-(p-tolylthio)phenyl]cinchoninamide Formula: C27H21N5O3S MolecularWeight: 495.55234

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CN(N=C5)C

Isomeric SMILES

CC1=CC=C(C=C1)SC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CN(N=C5)C

InChI

InChI=1S/C27H21N5O3S/c1-17-7-9-21(10-8-17)36-22-12-19(11-20(13-22)32(34)35)29-27(33)24-14-26(18-15-28-31(2)16-18)30-25-6-4-3-5-23(24)25/h3-16H,1-2H3,(H,29,33)