6,6-dimethyl-3-phenethylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one

Systemtic Name: 6,6-dimethyl-3-phenethylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one Openeye Name: 6,6-dimethyl-3-phenethylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one CAS Name: 6,6-dimethyl-3-(phenethylthio)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one IUPAC Name: 6,6-dimethyl-3-phenethylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one Traditional Name: 6,6-dimethyl-3-(phenethylthio)-1-(1H-pyrazol-5-yl)-5,7-dihydroisobenzothiophen-4-one Formula: C21H22N2OS2 MolecularWeight: 382.54218

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=C(SC(=C2C(=O)C1)SCCC3=CC=CC=C3)C4=CC=NN4)C

Isomeric SMILES

CC1(CC2=C(SC(=C2C(=O)C1)SCCC3=CC=CC=C3)C4=CC=NN4)C

InChI

InChI=1S/C21H22N2OS2/c1-21(2)12-15-18(17(24)13-21)20(26-19(15)16-8-10-22-23-16)25-11-9-14-6-4-3-5-7-14/h3-8,10H,9,11-13H2,1-2H3,(H,22,23)