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

Systemtic Name: 4-[(3-chloranyl-2-methoxycarbonyl-1-benzothiophen-6-yl)carbamothioylamino]benzoic acid Openeye Name: 4-[(3-chloro-2-methoxycarbonyl-benzothiophen-6-yl)carbamothioylamino]benzoic acid CAS Name: 4-[[[(3-chloro-2-methoxycarbonyl-1-benzothiophen-6-yl)amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-[(3-chloro-2-methoxycarbonyl-1-benzothiophen-6-yl)carbamothioylamino]benzoic acid Traditional Name: 4-[(2-carbomethoxy-3-chloro-benzothiophen-6-yl)thiocarbamoylamino]benzoic acid Formula: C18H13ClN2O4S2 MolecularWeight: 420.88982

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=CC=C(C=C3)C(=O)O)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=CC=C(C=C3)C(=O)O)Cl

InChI

InChI=1S/C18H13ClN2O4S2/c1-25-17(24)15-14(19)12-7-6-11(8-13(12)27-15)21-18(26)20-10-4-2-9(3-5-10)16(22)23/h2-8H,1H3,(H,22,23)(H2,20,21,26)