ethyl 3-azanyl-5-(cyanomethylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)thiophene-2-carboxylate bromide

Systemtic Name: ethyl 3-azanyl-5-(cyanomethylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)thiophene-2-carboxylate bromide Openeye Name: ethyl 3-amino-5-(cyanomethylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)thiophene-2-carboxylate bromide CAS Name: 3-amino-5-(cyanomethylthio)-4-(4-methyl-1-pyridin-1-iumyl)-2-thiophenecarboxylic acid ethyl ester bromide IUPAC Name: ethyl 3-amino-5-(cyanomethylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)thiophene-2-carboxylate bromide Traditional Name: 3-amino-5-(cyanomethylthio)-4-(4-methylpyridin-1-ium-1-yl)thiophene-2-carboxylic acid ethyl ester bromide Formula: C15H16BrN3O2S2 MolecularWeight: 414.34044

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)SCC#N)[N+]2=CC=C(C=C2)C)N.[Br-]

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)SCC#N)[N+]2=CC=C(C=C2)C)N.[Br-]

InChI

InChI=1S/C15H15N3O2S2.BrH/c1-3-20-14(19)13-11(17)12(15(22-13)21-9-6-16)18-7-4-10(2)5-8-18;/h4-5,7-8H,3,9H2,1-2H3,(H-,17,19);1H