ethyl (4S)-6-azanyl-2-[(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate

Systemtic Name: ethyl (4S)-6-azanyl-2-[(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate Openeye Name: ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-(2-thienyl)-4H-pyran-3-carboxylate CAS Name: (4S)-6-amino-2-[[(6-amino-3,5-dicyano-2-pyridin-1-iumyl)thio]methyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate Traditional Name: (4S)-6-amino-2-[[(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)thio]methyl]-5-cyano-4-(2-thienyl)-4H-pyran-3-carboxylic acid ethyl ester Formula: C21H17N6O3S2+ MolecularWeight: 465.52808

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC(=C(C1C2=CC=CS2)C#N)N)CSC3=C(C=C(C(=[NH+]3)N)C#N)C#N

Isomeric SMILES

CCOC(=O)C1=C(OC(=C([C@@H]1C2=CC=CS2)C#N)N)CSC3=C(C=C(C(=[NH+]3)N)C#N)C#N

InChI

InChI=1S/C21H16N6O3S2/c1-2-29-21(28)17-14(10-32-20-12(8-23)6-11(7-22)18(25)27-20)30-19(26)13(9-24)16(17)15-4-3-5-31-15/h3-6,16H,2,10,26H2,1H3,(H2,25,27)/p+1/t16-/m1/s1