methyl 3-[[[4-(butanoylamino)phenyl]carbonylamino]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[[4-(butanoylamino)phenyl]carbonylamino]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[[4-(butanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate CAS Name: 3-[oxo-[[[[oxo-[4-(1-oxobutylamino)phenyl]methyl]hydrazo]-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[[4-(butanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[(4-butyramidobenzoyl)amino]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C21H22N4O5S MolecularWeight: 442.48818

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC

Isomeric SMILES

CCCC(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC

InChI

InChI=1S/C21H22N4O5S/c1-3-5-17(26)22-16-10-8-13(9-11-16)19(28)24-25-21(31)23-18(27)14-6-4-7-15(12-14)20(29)30-2/h4,6-12H,3,5H2,1-2H3,(H,22,26)(H,24,28)(H2,23,25,27,31)