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

Systemtic Name: 4-[[[3-ethoxycarbonyl-5-(phenylmethyl)thiophen-2-yl]carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[(5-benzyl-3-ethoxycarbonyl-2-thienyl)carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[[[3-ethoxycarbonyl-5-(phenylmethyl)-2-thiophenyl]amino]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(5-benzyl-3-ethoxycarbonylthiophen-2-yl)carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[(5-benzyl-3-carbethoxy-2-thienyl)thiocarbamoylamino]methyl]benzoic acid Formula: C23H22N2O4S2 MolecularWeight: 454.56178

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H22N2O4S2/c1-2-29-22(28)19-13-18(12-15-6-4-3-5-7-15)31-20(19)25-23(30)24-14-16-8-10-17(11-9-16)21(26)27/h3-11,13H,2,12,14H2,1H3,(H,26,27)(H2,24,25,30)