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

Systemtic Name: 4-[[[3,5-bis(ethoxycarbonyl)-4-methyl-thiophen-2-yl]carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[[3,5-bis(ethoxycarbonyl)-4-methyl-2-thienyl]carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[[[3,5-bis(ethoxycarbonyl)-4-methyl-2-thiophenyl]amino]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[(3,5-dicarbethoxy-4-methyl-2-thienyl)thiocarbamoylamino]methyl]benzoic acid Formula: C20H22N2O6S2 MolecularWeight: 450.52848

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C20H22N2O6S2/c1-4-27-18(25)14-11(3)15(19(26)28-5-2)30-16(14)22-20(29)21-10-12-6-8-13(9-7-12)17(23)24/h6-9H,4-5,10H2,1-3H3,(H,23,24)(H2,21,22,29)