ethyl 2-[(1-ethylpyrazol-4-yl)methylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(1-ethylpyrazol-4-yl)methylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(1-ethylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[(1-ethyl-4-pyrazolyl)methylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(1-ethylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(1-ethylpyrazol-4-yl)methylthiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C21H24N4O2S2 MolecularWeight: 428.57086

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C=N1)CNC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OCC

Isomeric SMILES

CCN1C=C(C=N1)CNC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OCC

InChI

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