N-[(2-methyl-5-nitro-phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide

Systemtic Name: N-[(2-methyl-5-nitro-phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide Openeye Name: 2-(3-isobutoxyphenyl)-N-[(2-methyl-5-nitro-phenyl)carbamothioyl]quinoline-4-carboxamide CAS Name: N-[(2-methyl-5-nitroanilino)-sulfanylidenemethyl]-2-[3-(2-methylpropoxy)phenyl]-4-quinolinecarboxamide IUPAC Name: N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide Traditional Name: 2-(3-isobutoxyphenyl)-N-[(2-methyl-5-nitro-phenyl)thiocarbamoyl]cinchoninamide Formula: C28H26N4O4S MolecularWeight: 514.59544

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC(=CC=C4)OCC(C)C

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC(=CC=C4)OCC(C)C

InChI

InChI=1S/C28H26N4O4S/c1-17(2)16-36-21-8-6-7-19(13-21)26-15-23(22-9-4-5-10-24(22)29-26)27(33)31-28(37)30-25-14-20(32(34)35)12-11-18(25)3/h4-15,17H,16H2,1-3H3,(H2,30,31,33,37)