3-[[4-(N-cyano-C-methylsulfanyl-carbonimidoyl)piperazin-1-yl]methyl]-2-phenyl-quinoline-4-carboxylic acid

Systemtic Name: 3-[[4-(N-cyano-C-methylsulfanyl-carbonimidoyl)piperazin-1-yl]methyl]-2-phenyl-quinoline-4-carboxylic acid Openeye Name: 3-[[4-(N-cyano-C-methylsulfanyl-carbonimidoyl)piperazin-1-yl]methyl]-2-phenyl-quinoline-4-carboxylic acid CAS Name: 3-[[4-[cyanoimino-(methylthio)methyl]-1-piperazinyl]methyl]-2-phenyl-4-quinolinecarboxylic acid IUPAC Name: 3-[[4-(N-cyano-C-methylsulfanylcarbonimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid Traditional Name: 3-[[4-[N-cyano-C-(methylthio)carbonimidoyl]piperazino]methyl]-2-phenyl-cinchoninic acid Formula: C24H23N5O2S MolecularWeight: 445.53672

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Descriptors Computed from Structure

Canonical SMILES:

CSC(=NC#N)N1CCN(CC1)CC2=C(C3=CC=CC=C3N=C2C4=CC=CC=C4)C(=O)O

Isomeric SMILES

CSC(=NC#N)N1CCN(CC1)CC2=C(C3=CC=CC=C3N=C2C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C24H23N5O2S/c1-32-24(26-16-25)29-13-11-28(12-14-29)15-19-21(23(30)31)18-9-5-6-10-20(18)27-22(19)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3,(H,30,31)