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

Systemtic Name: methyl (6S)-2-[2-(3-ethenylbenzimidazol-1-ium-1-yl)ethanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl (6S)-6-methyl-2-[[2-(3-vinylbenzimidazol-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6S)-2-[[2-(3-ethenyl-1-benzimidazol-1-iumyl)-1-oxoethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl (6S)-2-[[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6S)-6-methyl-2-[[2-(3-vinylbenzimidazol-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C22H24N3O3S+ MolecularWeight: 410.50926

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C[N+]3=CN(C4=CC=CC=C43)C=C

Isomeric SMILES

C[C@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C[N+]3=CN(C4=CC=CC=C43)C=C

InChI

InChI=1S/C22H23N3O3S/c1-4-24-13-25(17-8-6-5-7-16(17)24)12-19(26)23-21-20(22(27)28-3)15-10-9-14(2)11-18(15)29-21/h4-8,13-14H,1,9-12H2,2-3H3/p+1/t14-/m0/s1