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

Systemtic Name: methyl 3-chloranyl-6-[[1-(phenylmethyl)pyrazol-3-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[(1-benzylpyrazol-3-yl)carbamothioylamino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[[1-(phenylmethyl)-3-pyrazolyl]amino]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[(1-benzylpyrazol-3-yl)carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[(1-benzylpyrazol-3-yl)thiocarbamoylamino]-3-chloro-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=NN(C=C3)CC4=CC=CC=C4)Cl

Isomeric SMILES

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

InChI

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