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4-[(2-chlorophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thien-2-yl)benzamide

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4-[(2-chlorophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thien-2-yl)benzamide
SpectraBase Compound ID BekSjqGet3V
InChI InChI=1S/C29H31ClN2O2S/c30-25-12-9-10-13-26(25)34-20-21-15-17-22(18-16-21)28(33)32-29-24(19-31)23-11-7-5-3-1-2-4-6-8-14-27(23)35-29/h9-10,12-13,15-18H,1-8,11,14,20H2,(H,32,33)
InChIKey QAXNEGULWNIBGD-UHFFFAOYSA-N
Mol Weight 507.09 g/mol
Molecular Formula C29H31ClN2O2S
Exact Mass 506.179477 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 22BYNaMOLAW
Name 4-[(2-Chlorophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[B]thien-2-yl)benzamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 506.179477118 u
Formula C29H31ClN2O2S
InChI InChI=1S/C29H31ClN2O2S/c30-25-12-9-10-13-26(25)34-20-21-15-17-22(18-16-21)28(33)32-29-24(19-31)23-11-7-5-3-1-2-4-6-8-14-27(23)35-29/h9-10,12-13,15-18H,1-8,11,14,20H2,(H,32,33)
InChIKey QAXNEGULWNIBGD-UHFFFAOYSA-N
Molecular Weight 507.092 g/mol
SMILES N(C1=C(C=2CCCCCCCCCCC2S1)C#N)C(C=1C=CC(COC2=C(Cl)C=CC=C2)=CC1)=O