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N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamide

View entire compound with spectra: 2 NMR

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamide
SpectraBase Compound ID KymNHHb2VRi
InChI InChI=1S/C24H23ClFN3O2S/c1-12-19(21(29-31-12)20-16(25)6-5-7-17(20)26)22(30)28-23-15(11-27)14-9-8-13(24(2,3)4)10-18(14)32-23/h5-7,13H,8-10H2,1-4H3,(H,28,30)
InChIKey GTHIXJCOZOXWCP-UHFFFAOYSA-N
Mol Weight 471.98 g/mol
Molecular Formula C24H23ClFN3O2S
Exact Mass 471.118354 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5kVE6GvDJKF
Name N-(6-Tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 471.118354028 u
Formula C24H23ClFN3O2S
InChI InChI=1S/C24H23ClFN3O2S/c1-12-19(21(29-31-12)20-16(25)6-5-7-17(20)26)22(30)28-23-15(11-27)14-9-8-13(24(2,3)4)10-18(14)32-23/h5-7,13H,8-10H2,1-4H3,(H,28,30)
InChIKey GTHIXJCOZOXWCP-UHFFFAOYSA-N
Molecular Weight 471.978 g/mol
SMILES N(C1=C(C2=C(CC(CC2)C(C)(C)C)S1)C#N)C(C=1C(=NOC1C)C1=C(Cl)C=CC=C1F)=O