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(Z)-2-(2-((3-(ethoxycarbonyl)-4,5,6,7-tetra-hydrobenzo[b]thiophen-2-yl)carbamoyl)phenyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)acrylic acid

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(Z)-2-(2-((3-(ethoxycarbonyl)-4,5,6,7-tetra-hydrobenzo[b]thiophen-2-yl)carbamoyl)phenyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)acrylic acid
SpectraBase Compound ID 1T2BH43UnOg
InChI InChI=1S/C36H31N3O5S/c1-2-44-36(43)31-28-19-11-12-20-30(28)45-34(31)37-33(40)27-18-10-9-17-26(27)29(35(41)42)21-24-22-39(25-15-7-4-8-16-25)38-32(24)23-13-5-3-6-14-23/h3-10,13-18,21-22H,2,11-12,19-20H2,1H3,(H,37,40)(H,41,42)/b29-21-
InChIKey WTKITZRKCPXJPK-ANYBSYGZSA-N
Mol Weight 617.7 g/mol
Molecular Formula C36H31N3O5S
Exact Mass 617.198442 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FjOzSjEScF6
Name (Z)-2-(2-((3-(Ethoxycarbonyl)-4,5,6,7-tetra-hydrobenzo[B]thiophen-2-yl)carbamoyl)phenyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)acrylic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 617.198442279 u
Formula C36H31N3O5S
InChI InChI=1S/C36H31N3O5S/c1-2-44-36(43)31-28-19-11-12-20-30(28)45-34(31)37-33(40)27-18-10-9-17-26(27)29(35(41)42)21-24-22-39(25-15-7-4-8-16-25)38-32(24)23-13-5-3-6-14-23/h3-10,13-18,21-22H,2,11-12,19-20H2,1H3,(H,37,40)(H,41,42)/b29-21-
InChIKey WTKITZRKCPXJPK-ANYBSYGZSA-N
Molecular Weight 617.720 g/mol
SMILES C1=CC=CC(=C1\C(C(O)=O)=C\C=1C(=NN(C1)C1=CC=CC=C1)C1=CC=CC=C1)C(NC1=C(C2=C(S1)CCCC2)C(=O)OCC)=O