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

Systemtic Name: methyl 2-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C22H24N4O3S2 MolecularWeight: 456.58096

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NC3=C(C4=C(S3)CCCC4)C(=O)OC

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NC3=C(C4=C(S3)CCCC4)C(=O)OC

InChI

InChI=1S/C22H24N4O3S2/c1-13-18(20(27)26(25(13)2)14-9-5-4-6-10-14)23-22(30)24-19-17(21(28)29-3)15-11-7-8-12-16(15)31-19/h4-6,9-10H,7-8,11-12H2,1-3H3,(H2,23,24,30)