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

Systemtic Name: ethyl 2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxopropyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[2-[(1-oxidopyridin-1-ium-2-yl)thio]propanoylamino]-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=C1CCCC2)NC(=O)C(C)SC3=CC=CC=[N+]3[O-]

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(C)SC3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C19H22N2O4S2/c1-3-25-19(23)16-13-8-4-5-9-14(13)27-18(16)20-17(22)12(2)26-15-10-6-7-11-21(15)24/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,20,22)