methyl 3-chloranyl-6-[[3-(pyrazol-1-ylmethyl)phenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-[[3-(pyrazol-1-ylmethyl)phenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[[3-(pyrazol-1-ylmethyl)phenyl]carbamothioylamino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[3-(1-pyrazolylmethyl)anilino]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[[3-(pyrazol-1-ylmethyl)phenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[[3-(pyrazol-1-ylmethyl)phenyl]thiocarbamoylamino]benzothiophene-2-carboxylic acid methyl ester Formula: C21H17ClN4O2S2 MolecularWeight: 456.96828

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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=CC(=C3)CN4C=CC=N4)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=CC=CC(=C3)CN4C=CC=N4)Cl

InChI

InChI=1S/C21H17ClN4O2S2/c1-28-20(27)19-18(22)16-7-6-15(11-17(16)30-19)25-21(29)24-14-5-2-4-13(10-14)12-26-9-3-8-23-26/h2-11H,12H2,1H3,(H2,24,25,29)