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

Systemtic Name: methyl 2-[2-(3-ethenylbenzimidazol-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[2-(3-vinylbenzimidazol-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-(3-ethenyl-1-benzimidazol-1-iumyl)-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(3-vinylbenzimidazol-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H22N3O3S+ MolecularWeight: 396.48268

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[N+]3=CN(C4=CC=CC=C43)C=C

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[N+]3=CN(C4=CC=CC=C43)C=C

InChI

InChI=1S/C21H21N3O3S/c1-3-23-13-24(16-10-6-5-9-15(16)23)12-18(25)22-20-19(21(26)27-2)14-8-4-7-11-17(14)28-20/h3,5-6,9-10,13H,1,4,7-8,11-12H2,2H3/p+1