methyl 6-[3-(4-bromanylpyrazol-1-yl)propylcarbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 6-[3-(4-bromanylpyrazol-1-yl)propylcarbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[3-(4-bromo-1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[3-(4-bromopyrazol-1-yl)propylthiocarbamoylamino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C17H16BrClN4O2S2 MolecularWeight: 487.82154

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H16BrClN4O2S2/c1-25-16(24)15-14(19)12-4-3-11(7-13(12)27-15)22-17(26)20-5-2-6-23-9-10(18)8-21-23/h3-4,7-9H,2,5-6H2,1H3,(H2,20,22,26)