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Methyl 6-tert-butyl-2-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

View entire compound with spectra: 2 NMR

Methyl 6-tert-butyl-2-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID 2By83Ma2sQX
InChI InChI=1S/C25H27ClN2O4S/c1-13-19(21(28-32-13)15-8-6-7-9-17(15)26)22(29)27-23-20(24(30)31-5)16-11-10-14(25(2,3)4)12-18(16)33-23/h6-9,14H,10-12H2,1-5H3,(H,27,29)
InChIKey HEWQITHDNGEIBH-UHFFFAOYSA-N
Mol Weight 487.01 g/mol
Molecular Formula C25H27ClN2O4S
Exact Mass 486.138006 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BtKcLQNclOu
Name Methyl 6-tert-butyl-2-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 486.138006227 u
Formula C25H27ClN2O4S
InChI InChI=1S/C25H27ClN2O4S/c1-13-19(21(28-32-13)15-8-6-7-9-17(15)26)22(29)27-23-20(24(30)31-5)16-11-10-14(25(2,3)4)12-18(16)33-23/h6-9,14H,10-12H2,1-5H3,(H,27,29)
InChIKey HEWQITHDNGEIBH-UHFFFAOYSA-N
Molecular Weight 487.014 g/mol
SMILES N(C(C=1C(=NOC1C)C=1C(Cl)=CC=CC1)=O)C1=C(C=2CCC(CC2S1)C(C)(C)C)C(=O)OC