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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(S1)NC(=S)NC2=CC=CC(=C2)C(=O)O)C(=O)OC)C3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=C(S1)NC(=S)NC2=CC=CC(=C2)C(=O)O)C(=O)OC)C3=CC=CC=C3

InChI

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