methyl 6-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 6-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[[1-[(4-bromophenyl)methyl]-3-pyrazolyl]amino]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[[1-[(4-bromophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[[1-(4-bromobenzyl)pyrazol-3-yl]thiocarbamoylamino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C21H16BrClN4O2S2 MolecularWeight: 535.86434

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=NN(C=C3)CC4=CC=C(C=C4)Br)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=NN(C=C3)CC4=CC=C(C=C4)Br)Cl

InChI

InChI=1S/C21H16BrClN4O2S2/c1-29-20(28)19-18(23)15-7-6-14(10-16(15)31-19)24-21(30)25-17-8-9-27(26-17)11-12-2-4-13(22)5-3-12/h2-10H,11H2,1H3,(H2,24,25,26,30)