6-chloranyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

Systemtic Name: 6-chloranyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide Openeye Name: 6-chloro-N-[4-(3-pyridylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide CAS Name: 6-chloro-N-[4-(3-pyridinylmethylthio)phenyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxamide IUPAC Name: 6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide Traditional Name: 6-chloro-N-[4-(3-pyridylmethylthio)phenyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxamide Formula: C22H19ClN2O3S MolecularWeight: 426.91586

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)C(=O)NC3=CC=C(C=C3)SCC4=CN=CC=C4)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)C(=O)NC3=CC=C(C=C3)SCC4=CN=CC=C4)Cl)OC1

InChI

InChI=1S/C22H19ClN2O3S/c23-19-11-16(12-20-21(19)28-10-2-9-27-20)22(26)25-17-4-6-18(7-5-17)29-14-15-3-1-8-24-13-15/h1,3-8,11-13H,2,9-10,14H2,(H,25,26)