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isopropyl 2-[({[4-benzyl-5-(4-chloro-1-methyl-1H-pyrazol-3-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-benzyl-5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID eiiI57nBFk
InChI InChI=1S/C27H29ClN6O3S2/c1-16(2)37-26(36)22-18-11-7-8-12-20(18)39-25(22)29-21(35)15-38-27-31-30-24(23-19(28)14-33(3)32-23)34(27)13-17-9-5-4-6-10-17/h4-6,9-10,14,16H,7-8,11-13,15H2,1-3H3,(H,29,35)
InChIKey IBEITPUNSOMXOK-UHFFFAOYSA-N
Mol Weight 585.14 g/mol
Molecular Formula C27H29ClN6O3S2
Exact Mass 584.143109 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HFu5uSSWsAt
Name Isopropyl 2-[({[4-benzyl-5-(4-chloro-1-methyl-1H-pyrazol-3-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 584.143108863 u
Formula C27H29ClN6O3S2
InChI InChI=1S/C27H29ClN6O3S2/c1-16(2)37-26(36)22-18-11-7-8-12-20(18)39-25(22)29-21(35)15-38-27-31-30-24(23-19(28)14-33(3)32-23)34(27)13-17-9-5-4-6-10-17/h4-6,9-10,14,16H,7-8,11-13,15H2,1-3H3,(H,29,35)
InChIKey IBEITPUNSOMXOK-UHFFFAOYSA-N
Molecular Weight 585.141 g/mol
SMILES N(C1=C(C(OC(C)C)=O)C=2CCCCC2S1)C(CSC=1N(C(C=2C(=CN(N2)C)Cl)=NN1)CC1=CC=CC=C1)=O