ethyl 4-[(4-ethoxy-3-nitro-phenyl)carbonylcarbamothioyl-(pyridin-3-ylmethyl)amino]benzoate

Systemtic Name: ethyl 4-[(4-ethoxy-3-nitro-phenyl)carbonylcarbamothioyl-(pyridin-3-ylmethyl)amino]benzoate Openeye Name: ethyl 4-[(4-ethoxy-3-nitro-benzoyl)carbamothioyl-(3-pyridylmethyl)amino]benzoate CAS Name: 4-[[[[(4-ethoxy-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]-(3-pyridinylmethyl)amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(4-ethoxy-3-nitrobenzoyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate Traditional Name: 4-[(4-ethoxy-3-nitro-benzoyl)thiocarbamoyl-(3-pyridylmethyl)amino]benzoic acid ethyl ester Formula: C25H24N4O6S MolecularWeight: 508.54626

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)NC(=S)N(CC2=CN=CC=C2)C3=CC=C(C=C3)C(=O)OCC)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)NC(=S)N(CC2=CN=CC=C2)C3=CC=C(C=C3)C(=O)OCC)[N+](=O)[O-]

InChI

InChI=1S/C25H24N4O6S/c1-3-34-22-12-9-19(14-21(22)29(32)33)23(30)27-25(36)28(16-17-6-5-13-26-15-17)20-10-7-18(8-11-20)24(31)35-4-2/h5-15H,3-4,16H2,1-2H3,(H,27,30,36)