methyl 3-[[5-(butanoylamino)-2-chloranyl-phenyl]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[5-(butanoylamino)-2-chloranyl-phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[5-(butanoylamino)-2-chloro-phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[2-chloro-5-(1-oxobutylamino)anilino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[5-(butanoylamino)-2-chlorophenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[(5-butyramido-2-chloro-phenyl)thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C20H20ClN3O4S MolecularWeight: 433.9085

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20ClN3O4S/c1-3-5-17(25)22-14-8-9-15(21)16(11-14)23-20(29)24-18(26)12-6-4-7-13(10-12)19(27)28-2/h4,6-11H,3,5H2,1-2H3,(H,22,25)(H2,23,24,26,29)