4-[[(3-methoxycarbonyl-5-phenyl-thiophen-2-yl)carbamothioylamino]methyl]benzoic acid

Systemtic Name: 4-[[(3-methoxycarbonyl-5-phenyl-thiophen-2-yl)carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[(3-methoxycarbonyl-5-phenyl-2-thienyl)carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[[(3-methoxycarbonyl-5-phenyl-2-thiophenyl)amino]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(3-methoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[(3-carbomethoxy-5-phenyl-2-thienyl)thiocarbamoylamino]methyl]benzoic acid Formula: C21H18N2O4S2 MolecularWeight: 426.50862

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H18N2O4S2/c1-27-20(26)16-11-17(14-5-3-2-4-6-14)29-18(16)23-21(28)22-12-13-7-9-15(10-8-13)19(24)25/h2-11H,12H2,1H3,(H,24,25)(H2,22,23,28)