ethyl 2-[[3-(pyrazol-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[[3-(pyrazol-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[[3-(pyrazol-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[3-(1-pyrazolylmethyl)anilino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[[3-(pyrazol-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[3-(pyrazol-1-ylmethyl)phenyl]thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C22H24N4O2S2 MolecularWeight: 440.58156

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=CC(=C3)CN4C=CC=N4

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=CC(=C3)CN4C=CC=N4

InChI

InChI=1S/C22H24N4O2S2/c1-2-28-21(27)19-17-9-3-4-10-18(17)30-20(19)25-22(29)24-16-8-5-7-15(13-16)14-26-12-6-11-23-26/h5-8,11-13H,2-4,9-10,14H2,1H3,(H2,24,25,29)