3-[(3-ethoxycarbonyl-5-phenyl-thiophen-2-yl)carbamothioylamino]benzoic acid

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C21H18N2O4S2/c1-2-27-20(26)16-12-17(13-7-4-3-5-8-13)29-18(16)23-21(28)22-15-10-6-9-14(11-15)19(24)25/h3-12H,2H2,1H3,(H,24,25)(H2,22,23,28)