[4-(5-methyl-4-oxidanidyl-pyrazin-4-ium-2-yl)carbonylsulfanylphenyl] 2-(3-phenoxyphenyl)propanoate

Systemtic Name: [4-(5-methyl-4-oxidanidyl-pyrazin-4-ium-2-yl)carbonylsulfanylphenyl] 2-(3-phenoxyphenyl)propanoate Openeye Name: [4-(5-methyl-4-oxido-pyrazin-4-ium-2-carbonyl)sulfanylphenyl] 2-(3-phenoxyphenyl)propanoate CAS Name: 2-(3-phenoxyphenyl)propanoic acid [4-[[(5-methyl-4-oxido-2-pyrazin-4-iumyl)-oxomethyl]thio]phenyl] ester IUPAC Name: [4-(5-methyl-4-oxidopyrazin-4-ium-2-carbonyl)sulfanylphenyl] 2-(3-phenoxyphenyl)propanoate Traditional Name: 2-(3-phenoxyphenyl)propionic acid [4-[(5-methyl-4-oxido-pyrazin-4-ium-2-carbonyl)thio]phenyl] ester Formula: C27H22N2O5S MolecularWeight: 486.53898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN=C(C=[N+]1[O-])C(=O)SC2=CC=C(C=C2)OC(=O)C(C)C3=CC(=CC=C3)OC4=CC=CC=C4

Isomeric SMILES

CC1=CN=C(C=[N+]1[O-])C(=O)SC2=CC=C(C=C2)OC(=O)C(C)C3=CC(=CC=C3)OC4=CC=CC=C4

InChI

InChI=1S/C27H22N2O5S/c1-18-16-28-25(17-29(18)32)27(31)35-24-13-11-22(12-14-24)34-26(30)19(2)20-7-6-10-23(15-20)33-21-8-4-3-5-9-21/h3-17,19H,1-2H3