methyl 6-[3-[4-bromanyl-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 6-[3-[4-bromanyl-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamothioylamino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1-pyrazolyl]propylamino]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylthiocarbamoylamino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C21H19BrClF3N4O2S2 MolecularWeight: 595.88337

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCCCN3C(=C(C(=N3)C(F)(F)F)Br)C4CC4)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCCCN3C(=C(C(=N3)C(F)(F)F)Br)C4CC4)Cl

InChI

InChI=1S/C21H19BrClF3N4O2S2/c1-32-19(31)17-15(23)12-6-5-11(9-13(12)34-17)28-20(33)27-7-2-8-30-16(10-3-4-10)14(22)18(29-30)21(24,25)26/h5-6,9-10H,2-4,7-8H2,1H3,(H2,27,28,33)