ethyl 2-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methylamino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methylthiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C20H28N4O2S2 MolecularWeight: 420.59192

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=C(C(=N1)C)CNC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OCC)C

Isomeric SMILES

CCN1C(=C(C(=N1)C)CNC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OCC)C

InChI

InChI=1S/C20H28N4O2S2/c1-5-24-13(4)15(12(3)23-24)11-21-20(27)22-18-17(19(25)26-6-2)14-9-7-8-10-16(14)28-18/h5-11H2,1-4H3,(H2,21,22,27)