methyl 4-[[1-(4-butoxycarbonylphenyl)-2,5-bis(oxidanylidene)-4-phenylsulfanyl-pyrrol-3-yl]amino]benzoate

Systemtic Name: methyl 4-[[1-(4-butoxycarbonylphenyl)-2,5-bis(oxidanylidene)-4-phenylsulfanyl-pyrrol-3-yl]amino]benzoate Openeye Name: methyl 4-[[1-(4-butoxycarbonylphenyl)-2,5-dioxo-4-phenylsulfanyl-pyrrol-3-yl]amino]benzoate CAS Name: 4-[[1-[4-[butoxy(oxo)methyl]phenyl]-2,5-dioxo-4-(phenylthio)-3-pyrrolyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[1-(4-butoxycarbonylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]amino]benzoate Traditional Name: 4-[[1-(4-butoxycarbonylphenyl)-2,5-diketo-4-(phenylthio)-3-pyrrolin-3-yl]amino]benzoic acid methyl ester Formula: C29H26N2O6S MolecularWeight: 530.59154

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)NC4=CC=C(C=C4)C(=O)OC

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)NC4=CC=C(C=C4)C(=O)OC

InChI

InChI=1S/C29H26N2O6S/c1-3-4-18-37-29(35)20-12-16-22(17-13-20)31-26(32)24(25(27(31)33)38-23-8-6-5-7-9-23)30-21-14-10-19(11-15-21)28(34)36-2/h5-17,30H,3-4,18H2,1-2H3