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

Systemtic Name: 4-[[(3-ethoxycarbonyl-5-methyl-4-phenyl-thiophen-2-yl)carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[(3-ethoxycarbonyl-5-methyl-4-phenyl-2-thienyl)carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[[(3-ethoxycarbonyl-5-methyl-4-phenyl-2-thiophenyl)amino]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[(3-carbethoxy-5-methyl-4-phenyl-2-thienyl)thiocarbamoylamino]methyl]benzoic acid Formula: C23H22N2O4S2 MolecularWeight: 454.56178

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C23H22N2O4S2/c1-3-29-22(28)19-18(16-7-5-4-6-8-16)14(2)31-20(19)25-23(30)24-13-15-9-11-17(12-10-15)21(26)27/h4-12H,3,13H2,1-2H3,(H,26,27)(H2,24,25,30)