methyl 3-[[3-[(4-cyanophenyl)sulfanylmethyl]-1-methyl-2-oxidanylidene-quinoxalin-1-ium-1-yl]carbonyl-phenyl-amino]propanoate

Systemtic Name: methyl 3-[[3-[(4-cyanophenyl)sulfanylmethyl]-1-methyl-2-oxidanylidene-quinoxalin-1-ium-1-yl]carbonyl-phenyl-amino]propanoate Openeye Name: methyl 3-(N-[3-[(4-cyanophenyl)sulfanylmethyl]-1-methyl-2-oxo-quinoxalin-1-ium-1-carbonyl]anilino)propanoate CAS Name: 3-(N-[[3-[[(4-cyanophenyl)thio]methyl]-1-methyl-2-oxo-1-quinoxalin-1-iumyl]-oxomethyl]anilino)propanoic acid methyl ester IUPAC Name: methyl 3-(N-[3-[(4-cyanophenyl)sulfanylmethyl]-1-methyl-2-oxoquinoxalin-1-ium-1-carbonyl]anilino)propanoate Traditional Name: 3-(N-[3-[[(4-cyanophenyl)thio]methyl]-2-keto-1-methyl-quinoxalin-1-ium-1-carbonyl]anilino)propionic acid methyl ester Formula: C28H25N4O4S+ MolecularWeight: 513.5875

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C2=CC=CC=C2N=C(C1=O)CSC3=CC=C(C=C3)C#N)C(=O)N(CCC(=O)OC)C4=CC=CC=C4

Isomeric SMILES

C[N+]1(C2=CC=CC=C2N=C(C1=O)CSC3=CC=C(C=C3)C#N)C(=O)N(CCC(=O)OC)C4=CC=CC=C4

InChI

InChI=1S/C28H25N4O4S/c1-32(28(35)31(17-16-26(33)36-2)21-8-4-3-5-9-21)25-11-7-6-10-23(25)30-24(27(32)34)19-37-22-14-12-20(18-29)13-15-22/h3-15H,16-17,19H2,1-2H3/q+1