methyl 2-[[3-[3,4-bis(oxidanyl)phenyl]propanoylamino]carbamothioylamino]-5-phenyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[[3-[3,4-bis(oxidanyl)phenyl]propanoylamino]carbamothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[3-(3,4-dihydroxyphenyl)propanoylamino]carbamothioylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[[3-(3,4-dihydroxyphenyl)-1-oxopropyl]hydrazo]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[3-(3,4-dihydroxyphenyl)propanoylamino]carbamothioylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[[3-(3,4-dihydroxyphenyl)propanoylamino]thiocarbamoylamino]-5-phenyl-thiophene-3-carboxylic acid methyl ester Formula: C22H21N3O5S2 MolecularWeight: 471.54924

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21N3O5S2/c1-30-21(29)15-12-18(14-5-3-2-4-6-14)32-20(15)23-22(31)25-24-19(28)10-8-13-7-9-16(26)17(27)11-13/h2-7,9,11-12,26-27H,8,10H2,1H3,(H,24,28)(H2,23,25,31)