ethyl 2-azanyl-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]pyridin-1-ium-3-carboxylate

Systemtic Name: ethyl 2-azanyl-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]pyridin-1-ium-3-carboxylate Openeye Name: ethyl 2-amino-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]pyridin-1-ium-3-carboxylate CAS Name: 2-amino-5-cyano-6-[(3,4-dichlorophenyl)methylthio]-3-pyridin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 2-amino-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]pyridin-1-ium-3-carboxylate Traditional Name: 2-amino-5-cyano-6-[(3,4-dichlorobenzyl)thio]pyridin-1-ium-3-carboxylic acid ethyl ester Formula: C16H14Cl2N3O2S+ MolecularWeight: 383.27226

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([NH+]=C(C(=C1)C#N)SCC2=CC(=C(C=C2)Cl)Cl)N

Isomeric SMILES

CCOC(=O)C1=C([NH+]=C(C(=C1)C#N)SCC2=CC(=C(C=C2)Cl)Cl)N

InChI

InChI=1S/C16H13Cl2N3O2S/c1-2-23-16(22)11-6-10(7-19)15(21-14(11)20)24-8-9-3-4-12(17)13(18)5-9/h3-6H,2,8H2,1H3,(H2,20,21)/p+1