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

Systemtic Name: 3-[[3,5-bis(ethoxycarbonyl)-4-methyl-thiophen-2-yl]carbamothioylamino]-4-methyl-benzoic acid Openeye Name: 3-[[3,5-bis(ethoxycarbonyl)-4-methyl-2-thienyl]carbamothioylamino]-4-methyl-benzoic acid CAS Name: 3-[[[[3,5-bis(ethoxycarbonyl)-4-methyl-2-thiophenyl]amino]-sulfanylidenemethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamothioylamino]-4-methylbenzoic acid Traditional Name: 3-[(3,5-dicarbethoxy-4-methyl-2-thienyl)thiocarbamoylamino]-4-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)NC2=C(C=CC(=C2)C(=O)O)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC2=C(C=CC(=C2)C(=O)O)C

InChI

InChI=1S/C20H22N2O6S2/c1-5-27-18(25)14-11(4)15(19(26)28-6-2)30-16(14)22-20(29)21-13-9-12(17(23)24)8-7-10(13)3/h7-9H,5-6H2,1-4H3,(H,23,24)(H2,21,22,29)