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

Systemtic Name: 3-[(3-ethoxycarbonyl-5-phenyl-thiophen-2-yl)carbamothioylamino]-4-methyl-benzoic acid Openeye Name: 3-[(3-ethoxycarbonyl-5-phenyl-2-thienyl)carbamothioylamino]-4-methyl-benzoic acid CAS Name: 3-[[[(3-ethoxycarbonyl-5-phenyl-2-thiophenyl)amino]-sulfanylidenemethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid Traditional Name: 3-[(3-carbethoxy-5-phenyl-2-thienyl)thiocarbamoylamino]-4-methyl-benzoic acid Formula: C22H20N2O4S2 MolecularWeight: 440.5352

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20N2O4S2/c1-3-28-21(27)16-12-18(14-7-5-4-6-8-14)30-19(16)24-22(29)23-17-11-15(20(25)26)10-9-13(17)2/h4-12H,3H2,1-2H3,(H,25,26)(H2,23,24,29)