[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate

Systemtic Name: [2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate Openeye Name: [2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-2-carboxylate CAS Name: 1-oxido-2-pyridin-1-iumcarboxylic acid [2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate Traditional Name: 1-oxidopyridin-1-ium-2-carboxylic acid [2-[[(6S)-3-carbethoxy-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-keto-ethyl] ester Formula: C20H22N2O6S MolecularWeight: 418.46348

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)COC(=O)C3=CC=CC=[N+]3[O-]

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CC[C@@H](C2)C)NC(=O)COC(=O)C3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C20H22N2O6S/c1-3-27-20(25)17-13-8-7-12(2)10-15(13)29-18(17)21-16(23)11-28-19(24)14-6-4-5-9-22(14)26/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H,21,23)/t12-/m0/s1