methyl 3-chloranyl-6-(3-pyrazol-1-ylpropylcarbamothioylamino)-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-(3-pyrazol-1-ylpropylcarbamothioylamino)-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-(3-pyrazol-1-ylpropylcarbamothioylamino)benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[3-(1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-(3-pyrazol-1-ylpropylcarbamothioylamino)-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-(3-pyrazol-1-ylpropylthiocarbamoylamino)benzothiophene-2-carboxylic acid methyl ester Formula: C17H17ClN4O2S2 MolecularWeight: 408.92548

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCCCN3C=CC=N3)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCCCN3C=CC=N3)Cl

InChI

InChI=1S/C17H17ClN4O2S2/c1-24-16(23)15-14(18)12-5-4-11(10-13(12)26-15)21-17(25)19-6-2-8-22-9-3-7-20-22/h3-5,7,9-10H,2,6,8H2,1H3,(H2,19,21,25)