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

Systemtic Name: 4-[[(3-methoxycarbonyl-5-methyl-4-phenyl-thiophen-2-yl)carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[(3-methoxycarbonyl-5-methyl-4-phenyl-2-thienyl)carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[[(3-methoxycarbonyl-5-methyl-4-phenyl-2-thiophenyl)amino]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(3-methoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[(3-carbomethoxy-5-methyl-4-phenyl-2-thienyl)thiocarbamoylamino]methyl]benzoic acid Formula: C22H20N2O4S2 MolecularWeight: 440.5352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(S1)NC(=S)NCC2=CC=C(C=C2)C(=O)O)C(=O)OC)C3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=C(S1)NC(=S)NCC2=CC=C(C=C2)C(=O)O)C(=O)OC)C3=CC=CC=C3

InChI

InChI=1S/C22H20N2O4S2/c1-13-17(15-6-4-3-5-7-15)18(21(27)28-2)19(30-13)24-22(29)23-12-14-8-10-16(11-9-14)20(25)26/h3-11H,12H2,1-2H3,(H,25,26)(H2,23,24,29)