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

Systemtic Name: 4-[[(4-ethyl-3-methoxycarbonyl-5-methyl-thiophen-2-yl)carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[(4-ethyl-3-methoxycarbonyl-5-methyl-2-thienyl)carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[[(4-ethyl-3-methoxycarbonyl-5-methyl-2-thiophenyl)amino]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[(3-carbomethoxy-4-ethyl-5-methyl-2-thienyl)thiocarbamoylamino]methyl]benzoic acid Formula: C18H20N2O4S2 MolecularWeight: 392.4924

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(SC(=C1C(=O)OC)NC(=S)NCC2=CC=C(C=C2)C(=O)O)C

Isomeric SMILES

CCC1=C(SC(=C1C(=O)OC)NC(=S)NCC2=CC=C(C=C2)C(=O)O)C

InChI

InChI=1S/C18H20N2O4S2/c1-4-13-10(2)26-15(14(13)17(23)24-3)20-18(25)19-9-11-5-7-12(8-6-11)16(21)22/h5-8H,4,9H2,1-3H3,(H,21,22)(H2,19,20,25)