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

Systemtic Name: ethyl (4R)-6-azanyl-2-[(6-azanyl-3,5-dicyano-4-thiophen-2-yl-pyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate Openeye Name: ethyl (4R)-6-amino-2-[[6-amino-3,5-dicyano-4-(2-thienyl)pyridin-1-ium-2-yl]sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate CAS Name: (4R)-6-amino-2-[[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridin-1-iumyl)thio]methyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylic acid ethyl ester IUPAC Name: ethyl (4R)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate Traditional Name: (4R)-6-amino-2-[[[6-amino-3,5-dicyano-4-(2-thienyl)pyridin-1-ium-2-yl]thio]methyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylic acid ethyl ester Formula: C27H21N6O3S2+ MolecularWeight: 541.62404

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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=CS4)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=CS4)C#N

InChI

InChI=1S/C27H20N6O3S2/c1-2-35-27(34)23-19(36-25(32)17(12-29)21(23)15-7-4-3-5-8-15)14-38-26-18(13-30)22(20-9-6-10-37-20)16(11-28)24(31)33-26/h3-10,21H,2,14,32H2,1H3,(H2,31,33)/p+1/t21-/m1/s1