2-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

Systemtic Name: 2-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone Openeye Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone CAS Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylthio]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone IUPAC Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone Traditional Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylthio]-1-(3-phenyl-2-pyrazolin-1-yl)ethanone Formula: C21H21ClN2O3S MolecularWeight: 416.92104

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)CSCC(=O)N3CCC(=N3)C4=CC=CC=C4)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)CSCC(=O)N3CCC(=N3)C4=CC=CC=C4)Cl)OC1

InChI

InChI=1S/C21H21ClN2O3S/c22-17-11-15(12-19-21(17)27-10-4-9-26-19)13-28-14-20(25)24-8-7-18(23-24)16-5-2-1-3-6-16/h1-3,5-6,11-12H,4,7-10,13-14H2