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

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ethyl 2-{[[(2E)-2-(2-chlorobenzylidene)hydrazino](oxo)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SpectraBase Compound ID ml6KnRqNQn
InChI InChI=1S/C21H22ClN3O4S/c1-2-29-21(28)17-14-9-4-3-5-11-16(14)30-20(17)24-18(26)19(27)25-23-12-13-8-6-7-10-15(13)22/h6-8,10,12H,2-5,9,11H2,1H3,(H,24,26)(H,25,27)/b23-12+
InChIKey SULQIMUTUQYHKX-FSJBWODESA-N
Mol Weight 447.94 g/mol
Molecular Formula C21H22ClN3O4S
Exact Mass 447.101955 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID XP5Sls1tUq
Name Ethyl 2-{[[(2E)-2-(2-chlorobenzylidene)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 447.101955070 u
Formula C21H22ClN3O4S
InChI InChI=1S/C21H22ClN3O4S/c1-2-29-21(28)17-14-9-4-3-5-11-16(14)30-20(17)24-18(26)19(27)25-23-12-13-8-6-7-10-15(13)22/h6-8,10,12H,2-5,9,11H2,1H3,(H,24,26)(H,25,27)/b23-12+
InChIKey SULQIMUTUQYHKX-FSJBWODESA-N
Molecular Weight 447.937 g/mol
SMILES N(C1=C(C=2CCCCCC2S1)C(=O)OCC)C(C(N\N=C\C=1C(Cl)=CC=CC1)=O)=O