[2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

Systemtic Name: [2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate Openeye Name: [2-[N-(cyanomethyl)anilino]-2-oxo-ethyl] 2,5-dimethyl-1-(2-thienylmethyl)pyrrole-3-carboxylate CAS Name: 2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolecarboxylic acid [2-[N-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate Traditional Name: 2,5-dimethyl-1-(2-thenyl)pyrrole-3-carboxylic acid [2-[N-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C22H21N3O3S MolecularWeight: 407.48544

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)OCC(=O)N(CC#N)C3=CC=CC=C3

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)OCC(=O)N(CC#N)C3=CC=CC=C3

InChI

InChI=1S/C22H21N3O3S/c1-16-13-20(17(2)25(16)14-19-9-6-12-29-19)22(27)28-15-21(26)24(11-10-23)18-7-4-3-5-8-18/h3-9,12-13H,11,14-15H2,1-2H3