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

Systemtic Name: methyl 2-[[3-(pyrazol-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C21H22N4O2S2 MolecularWeight: 426.55498

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O2S2/c1-27-20(26)18-16-8-2-3-9-17(16)29-19(18)24-21(28)23-15-7-4-6-14(12-15)13-25-11-5-10-22-25/h4-7,10-12H,2-3,8-9,13H2,1H3,(H2,23,24,28)