propan-2-yl 2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: propan-2-yl 2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: isopropyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid isopropyl ester Formula: C19H22N2O4S2 MolecularWeight: 406.51898

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)CSC3=CC=CC=[N+]3[O-]

Isomeric SMILES

CC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)CSC3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C19H22N2O4S2/c1-12(2)25-19(23)17-13-7-3-4-8-14(13)27-18(17)20-15(22)11-26-16-9-5-6-10-21(16)24/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,20,22)