ethyl 4,5-dimethyl-2-[2-[[3-(phenylmethyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]ethanoylamino]thiophene-3-carboxylate

Systemtic Name: ethyl 4,5-dimethyl-2-[2-[[3-(phenylmethyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]-4,5-dimethyl-thiophene-3-carboxylate CAS Name: 4,5-dimethyl-2-[[1-oxo-2-[[3-(phenylmethyl)-1H-benzimidazol-3-ium-2-yl]thio]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate Traditional Name: 2-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)thio]acetyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester Formula: C25H26N3O3S2+ MolecularWeight: 480.62224

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)C)NC(=O)CSC2=[N+](C3=CC=CC=C3N2)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C)NC(=O)CSC2=[N+](C3=CC=CC=C3N2)CC4=CC=CC=C4

InChI

InChI=1S/C25H25N3O3S2/c1-4-31-24(30)22-16(2)17(3)33-23(22)27-21(29)15-32-25-26-19-12-8-9-13-20(19)28(25)14-18-10-6-5-7-11-18/h5-13H,4,14-15H2,1-3H3,(H,27,29,30)/p+1