methyl 4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 4-[oxo-[[[4-[(1-oxo-3-phenylpropyl)amino]anilino]-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 4-[[4-(hydrocinnamoylamino)phenyl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C25H23N3O4S MolecularWeight: 461.53282

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)NC(=O)CCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)NC(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C25H23N3O4S/c1-32-24(31)19-10-8-18(9-11-19)23(30)28-25(33)27-21-14-12-20(13-15-21)26-22(29)16-7-17-5-3-2-4-6-17/h2-6,8-15H,7,16H2,1H3,(H,26,29)(H2,27,28,30,33)