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

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

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H20N2O4S2/c1-28-21(27)18-12-17(11-14-5-3-2-4-6-14)30-19(18)24-22(29)23-13-15-7-9-16(10-8-15)20(25)26/h2-10,12H,11,13H2,1H3,(H,25,26)(H2,23,24,29)