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methyl 2-[({[4-benzyl-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

methyl 2-[({[4-benzyl-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 FlPKLoCW0r2
InChI InChI=1S/C26H27ClN6O3S2/c1-15-21(27)22(32(2)31-15)23-29-30-26(33(23)13-16-9-5-4-6-10-16)37-14-19(34)28-24-20(25(35)36-3)17-11-7-8-12-18(17)38-24/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,28,34)
InChIKey PHPLYEAXVMBMKH-UHFFFAOYSA-N
Mol Weight 571.11 g/mol
Molecular Formula C26H27ClN6O3S2
Exact Mass 570.127459 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9mTCrXsBi8K
Name Methyl 2-[({[4-benzyl-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 570.127458798 u
Formula C26H27ClN6O3S2
InChI InChI=1S/C26H27ClN6O3S2/c1-15-21(27)22(32(2)31-15)23-29-30-26(33(23)13-16-9-5-4-6-10-16)37-14-19(34)28-24-20(25(35)36-3)17-11-7-8-12-18(17)38-24/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,28,34)
InChIKey PHPLYEAXVMBMKH-UHFFFAOYSA-N
Molecular Weight 571.114 g/mol
SMILES N(C1=C(C=2CCCCC2S1)C(=O)OC)C(CSC=1N(C(C=2N(N=C(C2Cl)C)C)=NN1)CC=1C=CC=CC1)=O