methyl 3-chloranyl-6-(1,2,4-triazol-4-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-(1,2,4-triazol-4-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-(1,2,4-triazol-4-ylcarbamothioylamino)benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[sulfanylidene-(1,2,4-triazol-4-ylamino)methyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-(1,2,4-triazol-4-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-(1,2,4-triazol-4-ylthiocarbamoylamino)benzothiophene-2-carboxylic acid methyl ester Formula: C13H10ClN5O2S2 MolecularWeight: 367.8338

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NN3C=NN=C3)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NN3C=NN=C3)Cl

InChI

InChI=1S/C13H10ClN5O2S2/c1-21-12(20)11-10(14)8-3-2-7(4-9(8)23-11)17-13(22)18-19-5-15-16-6-19/h2-6H,1H3,(H2,17,18,22)