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isopropyl 2-[({[4-butyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

View entire compound with spectra: 2 NMR

isopropyl 2-[({[4-butyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID EA0ToivRm6R
InChI InChI=1S/C25H33ClN6O3S2/c1-6-7-12-32-22(21-20(26)15(4)30-31(21)5)28-29-25(32)36-13-18(33)27-23-19(24(34)35-14(2)3)16-10-8-9-11-17(16)37-23/h14H,6-13H2,1-5H3,(H,27,33)
InChIKey DSOILIIJIOKKPH-UHFFFAOYSA-N
Mol Weight 565.2 g/mol
Molecular Formula C25H33ClN6O3S2
Exact Mass 564.174409 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KbqgEhhjPIH
Name Isopropyl 2-[({[4-butyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)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 564.174408992 u
Formula C25H33ClN6O3S2
InChI InChI=1S/C25H33ClN6O3S2/c1-6-7-12-32-22(21-20(26)15(4)30-31(21)5)28-29-25(32)36-13-18(33)27-23-19(24(34)35-14(2)3)16-10-8-9-11-17(16)37-23/h14H,6-13H2,1-5H3,(H,27,33)
InChIKey DSOILIIJIOKKPH-UHFFFAOYSA-N
Molecular Weight 565.151 g/mol
SMILES N(C1=C(C(OC(C)C)=O)C=2CCCCC2S1)C(CSC=1N(C(C=2N(N=C(C2Cl)C)C)=NN1)CCCC)=O