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

Systemtic Name: ethyl 2-[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-(1H-benzimidazol-3-ium-2-ylthio)-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(1H-benzimidazol-3-ium-2-ylthio)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C20H22N3O3S2+ MolecularWeight: 416.53698

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O3S2/c1-2-26-19(25)17-12-7-3-6-10-15(12)28-18(17)23-16(24)11-27-20-21-13-8-4-5-9-14(13)22-20/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,21,22)(H,23,24)/p+1