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ethyl 2-{[[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazino](oxo)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

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ethyl 2-{[[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazino](oxo)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SpectraBase Compound ID 3yiQAAlNswb
InChI InChI=1S/C22H25N3O6S/c1-3-31-22(29)18-14-7-5-4-6-8-17(14)32-21(18)24-19(27)20(28)25-23-12-13-9-10-15(26)16(11-13)30-2/h9-12,26H,3-8H2,1-2H3,(H,24,27)(H,25,28)/b23-12+
InChIKey KKRDNDJGKVVXPH-FSJBWODESA-N
Mol Weight 459.52 g/mol
Molecular Formula C22H25N3O6S
Exact Mass 459.146407 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9CA4LHUmPVP
Name Ethyl 2-{[[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazino](oxo)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[B]thiophene-3-carboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 459.146406705 u
Formula C22H25N3O6S
InChI InChI=1S/C22H25N3O6S/c1-3-31-22(29)18-14-7-5-4-6-8-17(14)32-21(18)24-19(27)20(28)25-23-12-13-9-10-15(26)16(11-13)30-2/h9-12,26H,3-8H2,1-2H3,(H,24,27)(H,25,28)/b23-12+
InChIKey KKRDNDJGKVVXPH-FSJBWODESA-N
Molecular Weight 459.517 g/mol
SMILES N(C1=C(C=2CCCCCC2S1)C(=O)OCC)C(C(N\N=C\C1=CC=C(C(=C1)OC)O)=O)=O