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

Systemtic Name: ethyl 2-[[1-(phenylmethyl)pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[1-(phenylmethyl)-3-pyrazolyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(1-benzylpyrazol-3-yl)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=NN(C=C3)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=NN(C=C3)CC4=CC=CC=C4

InChI

InChI=1S/C22H24N4O2S2/c1-2-28-21(27)19-16-10-6-7-11-17(16)30-20(19)24-22(29)23-18-12-13-26(25-18)14-15-8-4-3-5-9-15/h3-5,8-9,12-13H,2,6-7,10-11,14H2,1H3,(H2,23,24,25,29)