ethyl 1-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperidine-4-carboxylate Openeye Name: ethyl 1-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperidine-4-carboxylate CAS Name: 1-[(E)-3-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(E)-3-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-4-carboxylate Traditional Name: 1-[(E)-3-(4-mercapto-3-nitro-phenyl)acryloyl]isonipecotic acid ethyl ester Formula: C17H20N2O5S MolecularWeight: 364.4161

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C(=O)C=CC2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C(=O)/C=C/C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C17H20N2O5S/c1-2-24-17(21)13-7-9-18(10-8-13)16(20)6-4-12-3-5-15(25)14(11-12)19(22)23/h3-6,11,13,25H,2,7-10H2,1H3/b6-4+