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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC(CN3C=CC=N3)C(C)(C)C

Isomeric SMILES

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC(CN3C=CC=N3)C(C)(C)C

InChI

InChI=1S/C21H30N4O2S2/c1-13-7-8-14-15(11-13)29-18(17(14)19(26)27-5)24-20(28)23-16(21(2,3)4)12-25-10-6-9-22-25/h6,9-10,13,16H,7-8,11-12H2,1-5H3,(H2,23,24,28)