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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)CSC3=CC=CC=[N+]3[O-]

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CC[C@@H](C2)C)NC(=O)CSC3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C19H22N2O4S2/c1-3-25-19(23)17-13-8-7-12(2)10-14(13)27-18(17)20-15(22)11-26-16-6-4-5-9-21(16)24/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H,20,22)/t12-/m0/s1