ethyl 4-cyano-5-methylsulfanyl-1-phenyl-3-[2-(thiolan-1-ium-1-yl)ethanoylamino]pyrrole-2-carboxylate

Systemtic Name: ethyl 4-cyano-5-methylsulfanyl-1-phenyl-3-[2-(thiolan-1-ium-1-yl)ethanoylamino]pyrrole-2-carboxylate Openeye Name: ethyl 4-cyano-5-methylsulfanyl-1-phenyl-3-[(2-tetrahydrothiophen-1-ium-1-ylacetyl)amino]pyrrole-2-carboxylate CAS Name: 4-cyano-5-(methylthio)-3-[[1-oxo-2-(1-thiolan-1-iumyl)ethyl]amino]-1-phenyl-2-pyrrolecarboxylic acid ethyl ester IUPAC Name: ethyl 4-cyano-5-methylsulfanyl-1-phenyl-3-[[2-(thiolan-1-ium-1-yl)acetyl]amino]pyrrole-2-carboxylate Traditional Name: 4-cyano-5-(methylthio)-1-phenyl-3-[(2-tetrahydrothiophen-1-ium-1-ylacetyl)amino]pyrrole-2-carboxylic acid ethyl ester Formula: C21H24N3O3S2+ MolecularWeight: 430.56356

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(N1C2=CC=CC=C2)SC)C#N)NC(=O)C[S+]3CCCC3

Isomeric SMILES

CCOC(=O)C1=C(C(=C(N1C2=CC=CC=C2)SC)C#N)NC(=O)C[S+]3CCCC3

InChI

InChI=1S/C21H23N3O3S2/c1-3-27-21(26)19-18(23-17(25)14-29-11-7-8-12-29)16(13-22)20(28-2)24(19)15-9-5-4-6-10-15/h4-6,9-10H,3,7-8,11-12,14H2,1-2H3/p+1