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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC3=CC=CC(=C3)CN4C=CC=N4

Isomeric SMILES

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC3=CC=CC(=C3)CN4C=CC=N4

InChI

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