4-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid

Systemtic Name: 4-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[(3-carbethoxy-4,5,6,7-tetrahydrobenzothiophen-2-yl)thiocarbamoylamino]methyl]benzoic acid Formula: C20H22N2O4S2 MolecularWeight: 418.52968

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C20H22N2O4S2/c1-2-26-19(25)16-14-5-3-4-6-15(14)28-17(16)22-20(27)21-11-12-7-9-13(10-8-12)18(23)24/h7-10H,2-6,11H2,1H3,(H,23,24)(H2,21,22,27)