3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioylamino]benzoic acid

Systemtic Name: 3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioylamino]benzoic acid Openeye Name: 3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioylamino]benzoic acid CAS Name: 3-[[[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioylamino]benzoic acid Traditional Name: 3-[(3-carbethoxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiocarbamoylamino]benzoic acid Formula: C20H22N2O4S2 MolecularWeight: 418.52968

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C20H22N2O4S2/c1-2-26-19(25)16-14-9-4-3-5-10-15(14)28-17(16)22-20(27)21-13-8-6-7-12(11-13)18(23)24/h6-8,11H,2-5,9-10H2,1H3,(H,23,24)(H2,21,22,27)