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

Systemtic Name: methyl 3-chloranyl-6-[[4-chloranyl-1-(phenylmethyl)pyrazol-3-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[(1-benzyl-4-chloro-pyrazol-3-yl)carbamothioylamino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[[4-chloro-1-(phenylmethyl)-3-pyrazolyl]amino]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[(1-benzyl-4-chloropyrazol-3-yl)carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[(1-benzyl-4-chloro-pyrazol-3-yl)thiocarbamoylamino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C21H16Cl2N4O2S2 MolecularWeight: 491.41334

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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=C3Cl)CC4=CC=CC=C4)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=NN(C=C3Cl)CC4=CC=CC=C4)Cl

InChI

InChI=1S/C21H16Cl2N4O2S2/c1-29-20(28)18-17(23)14-8-7-13(9-16(14)31-18)24-21(30)25-19-15(22)11-27(26-19)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,24,25,26,30)