4-[[(3-chloranyl-2-methoxycarbonyl-1-benzothiophen-6-yl)carbamothioylamino]methyl]benzoic acid

Systemtic Name: 4-[[(3-chloranyl-2-methoxycarbonyl-1-benzothiophen-6-yl)carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[(3-chloro-2-methoxycarbonyl-benzothiophen-6-yl)carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[[(3-chloro-2-methoxycarbonyl-1-benzothiophen-6-yl)amino]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(3-chloro-2-methoxycarbonyl-1-benzothiophen-6-yl)carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[(2-carbomethoxy-3-chloro-benzothiophen-6-yl)thiocarbamoylamino]methyl]benzoic acid Formula: C19H15ClN2O4S2 MolecularWeight: 434.9164

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O)Cl

InChI

InChI=1S/C19H15ClN2O4S2/c1-26-18(25)16-15(20)13-7-6-12(8-14(13)28-16)22-19(27)21-9-10-2-4-11(5-3-10)17(23)24/h2-8H,9H2,1H3,(H,23,24)(H2,21,22,27)