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

Systemtic Name: ethyl 3-azanyl-5-(cyanomethylsulfanyl)-4-pyridin-1-ium-1-yl-thiophene-2-carboxylate bromide Openeye Name: ethyl 3-amino-5-(cyanomethylsulfanyl)-4-pyridin-1-ium-1-yl-thiophene-2-carboxylate bromide CAS Name: 3-amino-5-(cyanomethylthio)-4-(1-pyridin-1-iumyl)-2-thiophenecarboxylic acid ethyl ester bromide IUPAC Name: ethyl 3-amino-5-(cyanomethylsulfanyl)-4-pyridin-1-ium-1-ylthiophene-2-carboxylate bromide Traditional Name: 3-amino-5-(cyanomethylthio)-4-pyridin-1-ium-1-yl-thiophene-2-carboxylic acid ethyl ester bromide Formula: C14H14BrN3O2S2 MolecularWeight: 400.31386

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H13N3O2S2.BrH/c1-2-19-13(18)12-10(16)11(14(21-12)20-9-6-15)17-7-4-3-5-8-17;/h3-5,7-8H,2,9H2,1H3,(H-,16,18);1H