ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[(1,5-dimethyl-3-pyrazolyl)methylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(1,5-dimethylpyrazol-3-yl)methylthiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C21H24N4O2S2 MolecularWeight: 428.57086

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCC3=NN(C(=C3)C)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCC3=NN(C(=C3)C)C

InChI

InChI=1S/C21H24N4O2S2/c1-4-27-20(26)18-12-17(11-15-8-6-5-7-9-15)29-19(18)23-21(28)22-13-16-10-14(2)25(3)24-16/h5-10,12H,4,11,13H2,1-3H3,(H2,22,23,28)