[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxidanylidene-propan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate

Systemtic Name: [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxidanylidene-propan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate Openeye Name: [(1S)-2-[(3-cyano-2-thienyl)amino]-1-methyl-2-oxo-ethyl] 4-[(3S)-3-methyl-1-piperidyl]-3-nitro-benzoate CAS Name: 4-[(3S)-3-methyl-1-piperidinyl]-3-nitrobenzoic acid [(2S)-1-[(3-cyano-2-thiophenyl)amino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate Traditional Name: 4-[(3S)-3-methylpiperidino]-3-nitro-benzoic acid [(1S)-2-[(3-cyano-2-thienyl)amino]-2-keto-1-methyl-ethyl] ester Formula: C21H22N4O5S MolecularWeight: 442.48818

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OC(C)C(=O)NC3=C(C=CS3)C#N)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)O[C@@H](C)C(=O)NC3=C(C=CS3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O5S/c1-13-4-3-8-24(12-13)17-6-5-15(10-18(17)25(28)29)21(27)30-14(2)19(26)23-20-16(11-22)7-9-31-20/h5-7,9-10,13-14H,3-4,8,12H2,1-2H3,(H,23,26)/t13-,14-/m0/s1