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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)C=CC2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCCN(C1)C(=O)/C=C/C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C17H20N2O5S/c1-2-24-17(21)13-4-3-9-18(11-13)16(20)8-6-12-5-7-15(25)14(10-12)19(22)23/h5-8,10,13,25H,2-4,9,11H2,1H3/b8-6+