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isopropyl 2-[({[5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-methylphenyl)-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-[({[5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID JoTgrBop5Is
InChI InChI=1S/C28H32N6O3S2/c1-16(2)37-27(36)24-20-8-6-7-9-22(20)39-26(24)29-23(35)15-38-28-31-30-25(21-14-18(4)33(5)32-21)34(28)19-12-10-17(3)11-13-19/h10-14,16H,6-9,15H2,1-5H3,(H,29,35)
InChIKey VFOMZWPJYZJXCJ-UHFFFAOYSA-N
Mol Weight 564.7 g/mol
Molecular Formula C28H32N6O3S2
Exact Mass 564.197731 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GuR47zY1Gr0
Name Isopropyl 2-[({[5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-methylphenyl)-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 564.197731259 u
Formula C28H32N6O3S2
InChI InChI=1S/C28H32N6O3S2/c1-16(2)37-27(36)24-20-8-6-7-9-22(20)39-26(24)29-23(35)15-38-28-31-30-25(21-14-18(4)33(5)32-21)34(28)19-12-10-17(3)11-13-19/h10-14,16H,6-9,15H2,1-5H3,(H,29,35)
InChIKey VFOMZWPJYZJXCJ-UHFFFAOYSA-N
Molecular Weight 564.723 g/mol
SMILES N(C1=C(C(OC(C)C)=O)C=2CCCCC2S1)C(CSC=1N(C(C2=NN(C)C(=C2)C)=NN1)C1=CC=C(C=C1)C)=O