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

Systemtic Name: ethyl (4S)-6-azanyl-2-[[6-azanyl-3,5-dicyano-4-(4-fluorophenyl)pyridin-1-ium-2-yl]sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate Openeye Name: ethyl (4S)-6-amino-2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)pyridin-1-ium-2-yl]sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate CAS Name: (4S)-6-amino-2-[[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridin-1-iumyl]thio]methyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-6-amino-2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)pyridin-1-ium-2-yl]sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate Traditional Name: (4S)-6-amino-2-[[[6-amino-3,5-dicyano-4-(4-fluorophenyl)pyridin-1-ium-2-yl]thio]methyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylic acid ethyl ester Formula: C29H22FN6O3S+ MolecularWeight: 553.586783

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC(=C(C1C2=CC=CC=C2)C#N)N)CSC3=C(C(=C(C(=[NH+]3)N)C#N)C4=CC=C(C=C4)F)C#N

Isomeric SMILES

CCOC(=O)C1=C(OC(=C([C@@H]1C2=CC=CC=C2)C#N)N)CSC3=C(C(=C(C(=[NH+]3)N)C#N)C4=CC=C(C=C4)F)C#N

InChI

InChI=1S/C29H21FN6O3S/c1-2-38-29(37)25-22(39-27(35)20(13-32)24(25)16-6-4-3-5-7-16)15-40-28-21(14-33)23(19(12-31)26(34)36-28)17-8-10-18(30)11-9-17/h3-11,24H,2,15,35H2,1H3,(H2,34,36)/p+1/t24-/m0/s1