[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 1-methylsulfonylpiperidine-4-carboxylate

Systemtic Name: [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 1-methylsulfonylpiperidine-4-carboxylate Openeye Name: [2-[2,5-dimethyl-1-[2-(2-thienyl)ethyl]pyrrol-3-yl]-2-oxo-ethyl] 1-methylsulfonylpiperidine-4-carboxylate CAS Name: 1-methylsulfonyl-4-piperidinecarboxylic acid [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate Traditional Name: 1-mesylisonipecotic acid [2-[2,5-dimethyl-1-[2-(2-thienyl)ethyl]pyrrol-3-yl]-2-keto-ethyl] ester Formula: C21H28N2O5S2 MolecularWeight: 452.58742

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC2=CC=CS2)C)C(=O)COC(=O)C3CCN(CC3)S(=O)(=O)C

Isomeric SMILES

CC1=CC(=C(N1CCC2=CC=CS2)C)C(=O)COC(=O)C3CCN(CC3)S(=O)(=O)C

InChI

InChI=1S/C21H28N2O5S2/c1-15-13-19(16(2)23(15)11-8-18-5-4-12-29-18)20(24)14-28-21(25)17-6-9-22(10-7-17)30(3,26)27/h4-5,12-13,17H,6-11,14H2,1-3H3