N-[1-(cyanomethylamino)-1-oxidanylidene-3-(phenylmethylsulfanyl)propan-2-yl]quinoline-3-carboxamide

Systemtic Name: N-[1-(cyanomethylamino)-1-oxidanylidene-3-(phenylmethylsulfanyl)propan-2-yl]quinoline-3-carboxamide Openeye Name: N-[1-(benzylsulfanylmethyl)-2-(cyanomethylamino)-2-oxo-ethyl]quinoline-3-carboxamide CAS Name: N-[1-(cyanomethylamino)-1-oxo-3-(phenylmethylthio)propan-2-yl]-3-quinolinecarboxamide IUPAC Name: N-[3-benzylsulfanyl-1-(cyanomethylamino)-1-oxopropan-2-yl]quinoline-3-carboxamide Traditional Name: N-[1-[(benzylthio)methyl]-2-(cyanomethylamino)-2-keto-ethyl]quinoline-3-carboxamide Formula: C22H20N4O2S MolecularWeight: 404.4848

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSCC(C(=O)NCC#N)NC(=O)C2=CC3=CC=CC=C3N=C2

Isomeric SMILES

C1=CC=C(C=C1)CSCC(C(=O)NCC#N)NC(=O)C2=CC3=CC=CC=C3N=C2

InChI

InChI=1S/C22H20N4O2S/c23-10-11-24-22(28)20(15-29-14-16-6-2-1-3-7-16)26-21(27)18-12-17-8-4-5-9-19(17)25-13-18/h1-9,12-13,20H,11,14-15H2,(H,24,28)(H,26,27)