ethyl 1-(5-nitro-6-quinolin-8-ylsulfanyl-pyrimidin-4-yl)piperidine-3-carboxylate

Systemtic Name: ethyl 1-(5-nitro-6-quinolin-8-ylsulfanyl-pyrimidin-4-yl)piperidine-3-carboxylate Openeye Name: ethyl 1-[5-nitro-6-(8-quinolylsulfanyl)pyrimidin-4-yl]piperidine-3-carboxylate CAS Name: 1-[5-nitro-6-(8-quinolinylthio)-4-pyrimidinyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)piperidine-3-carboxylate Traditional Name: 1-[5-nitro-6-(8-quinolylthio)pyrimidin-4-yl]nipecotic acid ethyl ester Formula: C21H21N5O4S MolecularWeight: 439.48754

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C2=C(C(=NC=N2)SC3=CC=CC4=C3N=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCCN(C1)C2=C(C(=NC=N2)SC3=CC=CC4=C3N=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O4S/c1-2-30-21(27)15-8-5-11-25(12-15)19-18(26(28)29)20(24-13-23-19)31-16-9-3-6-14-7-4-10-22-17(14)16/h3-4,6-7,9-10,13,15H,2,5,8,11-12H2,1H3