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2-thiophenecarboxamide, N-[[4-(4-ethoxyphenyl)-5-[[2-[5-(4-fluorophenyl)-4,5-dihydro-3-(2-thienyl)-1H-pyrazol-1-yl]-2-oxoethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]-

View entire compound with spectra: 2 NMR

2-thiophenecarboxamide, N-[[4-(4-ethoxyphenyl)-5-[[2-[5-(4-fluorophenyl)-4,5-dihydro-3-(2-thienyl)-1H-pyrazol-1-yl]-2-oxoethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]-
SpectraBase Compound ID agWpkxdzpu
InChI InChI=1S/C31H27FN6O3S3/c1-2-41-23-13-11-22(12-14-23)37-28(18-33-30(40)27-6-4-16-43-27)34-35-31(37)44-19-29(39)38-25(20-7-9-21(32)10-8-20)17-24(36-38)26-5-3-15-42-26/h3-16,25H,2,17-19H2,1H3,(H,33,40)
InChIKey PXAUQGFTYSEOTI-UHFFFAOYSA-N
Mol Weight 646.77 g/mol
Molecular Formula C31H27FN6O3S3
Exact Mass 646.12908 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID vYASBkrJHj
Name 2-Thiophenecarboxamide, N-[[4-(4-ethoxyphenyl)-5-[[2-[5-(4-fluorophenyl)-4,5-dihydro-3-(2-thienyl)-1H-pyrazol-1-yl]-2-oxoethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 646.129080435 u
Formula C31H27FN6O3S3
InChI InChI=1S/C31H27FN6O3S3/c1-2-41-23-13-11-22(12-14-23)37-28(18-33-30(40)27-6-4-16-43-27)34-35-31(37)44-19-29(39)38-25(20-7-9-21(32)10-8-20)17-24(36-38)26-5-3-15-42-26/h3-16,25H,2,17-19H2,1H3,(H,33,40)
InChIKey PXAUQGFTYSEOTI-UHFFFAOYSA-N
Molecular Weight 646.774 g/mol
SMILES N(C(C=1SC=CC1)=O)CC=1N(C(SCC(N2N=C(C=3SC=CC3)CC2C2=CC=C(C=C2)F)=O)=NN1)C=1C=CC(=CC1)OCC