ethyl 2-[2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[[2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)thio]-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)thio]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C21H24N3O3S2+ MolecularWeight: 430.56356

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CSC3=[N+](C4=CC=CC=C4N3)C

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CSC3=[N+](C4=CC=CC=C4N3)C

InChI

InChI=1S/C21H23N3O3S2/c1-3-27-20(26)18-13-8-4-7-11-16(13)29-19(18)23-17(25)12-28-21-22-14-9-5-6-10-15(14)24(21)2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,23,25,26)/p+1