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

Systemtic Name: ethyl 2-[(3,3-dimethyl-1-pyrazol-1-yl-butan-2-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[[2,2-dimethyl-1-(pyrazol-1-ylmethyl)propyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[3,3-dimethyl-1-(1-pyrazolyl)butan-2-yl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2,2-dimethyl-1-(pyrazol-1-ylmethyl)propyl]thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C21H30N4O2S2 MolecularWeight: 434.6185

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(CN3C=CC=N3)C(C)(C)C

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(CN3C=CC=N3)C(C)(C)C

InChI

InChI=1S/C21H30N4O2S2/c1-5-27-19(26)17-14-9-6-7-10-15(14)29-18(17)24-20(28)23-16(21(2,3)4)13-25-12-8-11-22-25/h8,11-12,16H,5-7,9-10,13H2,1-4H3,(H2,23,24,28)