2-(3-bromophenyl)-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]quinoline-4-carboxamide

Systemtic Name: 2-(3-bromophenyl)-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]quinoline-4-carboxamide Openeye Name: 2-(3-bromophenyl)-N-[2-cyanoethyl(3-pyridylmethyl)carbamothioyl]quinoline-4-carboxamide CAS Name: 2-(3-bromophenyl)-N-[[2-cyanoethyl(3-pyridinylmethyl)amino]-sulfanylidenemethyl]-4-quinolinecarboxamide IUPAC Name: 2-(3-bromophenyl)-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]quinoline-4-carboxamide Traditional Name: 2-(3-bromophenyl)-N-[2-cyanoethyl(3-pyridylmethyl)thiocarbamoyl]cinchoninamide Formula: C26H20BrN5OS MolecularWeight: 530.4389

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CC(=N2)C3=CC(=CC=C3)Br)C(=O)NC(=S)N(CCC#N)CC4=CN=CC=C4

Isomeric SMILES

C1=CC=C2C(=C1)C(=CC(=N2)C3=CC(=CC=C3)Br)C(=O)NC(=S)N(CCC#N)CC4=CN=CC=C4

InChI

InChI=1S/C26H20BrN5OS/c27-20-8-3-7-19(14-20)24-15-22(21-9-1-2-10-23(21)30-24)25(33)31-26(34)32(13-5-11-28)17-18-6-4-12-29-16-18/h1-4,6-10,12,14-16H,5,13,17H2,(H,31,33,34)