[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxidanylidene-ethyl] 2-methyl-3-nitro-benzoate

Systemtic Name: [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxidanylidene-ethyl] 2-methyl-3-nitro-benzoate Openeye Name: [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-oxo-ethyl] 2-methyl-3-nitro-benzoate CAS Name: 2-methyl-3-nitrobenzoic acid [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate Traditional Name: 2-methyl-3-nitro-benzoic acid [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-keto-ethyl] ester Formula: C20H19N3O5S MolecularWeight: 413.44696

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C#N)NC(=O)COC(=O)C3=C(C(=CC=C3)[N+](=O)[O-])C

Isomeric SMILES

C[C@H]1CCC2=C(C1)SC(=C2C#N)NC(=O)COC(=O)C3=C(C(=CC=C3)[N+](=O)[O-])C

InChI

InChI=1S/C20H19N3O5S/c1-11-6-7-14-15(9-21)19(29-17(14)8-11)22-18(24)10-28-20(25)13-4-3-5-16(12(13)2)23(26)27/h3-5,11H,6-8,10H2,1-2H3,(H,22,24)/t11-/m0/s1