methyl 2-(3-pyrazol-1-ylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-(3-pyrazol-1-ylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-(3-pyrazol-1-ylpropylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[3-(1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(3-pyrazol-1-ylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(3-pyrazol-1-ylpropylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C17H22N4O2S2 MolecularWeight: 378.51218

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NCCCN3C=CC=N3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NCCCN3C=CC=N3

InChI

InChI=1S/C17H22N4O2S2/c1-23-16(22)14-12-6-2-3-7-13(12)25-15(14)20-17(24)18-8-4-10-21-11-5-9-19-21/h5,9,11H,2-4,6-8,10H2,1H3,(H2,18,20,24)