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

Systemtic Name: 3-[[3-ethoxycarbonyl-5-(phenylmethyl)thiophen-2-yl]carbamothioylamino]benzoic acid Openeye Name: 3-[(5-benzyl-3-ethoxycarbonyl-2-thienyl)carbamothioylamino]benzoic acid CAS Name: 3-[[[[3-ethoxycarbonyl-5-(phenylmethyl)-2-thiophenyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3-[(5-benzyl-3-ethoxycarbonylthiophen-2-yl)carbamothioylamino]benzoic acid Traditional Name: 3-[(5-benzyl-3-carbethoxy-2-thienyl)thiocarbamoylamino]benzoic acid Formula: C22H20N2O4S2 MolecularWeight: 440.5352

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=CC=CC(=C3)C(=O)O

InChI

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