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

Systemtic Name: 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]benzoic acid Openeye Name: 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamothioylamino]benzoic acid CAS Name: 4-[[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]benzoic acid Traditional Name: 4-[(3-carbethoxy-4,5,6,7-tetrahydrobenzothiophen-2-yl)thiocarbamoylamino]benzoic acid Formula: C19H20N2O4S2 MolecularWeight: 404.5031

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C19H20N2O4S2/c1-2-25-18(24)15-13-5-3-4-6-14(13)27-16(15)21-19(26)20-12-9-7-11(8-10-12)17(22)23/h7-10H,2-6H2,1H3,(H,22,23)(H2,20,21,26)