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

Systemtic Name: [2-oxidanylidene-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[(3-isopropoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-oxo-2-[[3-[oxo(propan-2-yloxy)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl] ester IUPAC Name: [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-[(3-isopropoxycarbonyl-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:

CC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)COC(=O)C3=CC=[N+](C=C3)[O-]

Isomeric SMILES

CC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)COC(=O)C3=CC=[N+](C=C3)[O-]

InChI

InChI=1S/C20H22N2O6S/c1-12(2)28-20(25)17-14-5-3-4-6-15(14)29-18(17)21-16(23)11-27-19(24)13-7-9-22(26)10-8-13/h7-10,12H,3-6,11H2,1-2H3,(H,21,23)