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methyl 2-{[{(2E)-2-[3-(2-amino-2-oxoethoxy)benzylidene]hydrazino}(oxo)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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methyl 2-{[{(2E)-2-[3-(2-amino-2-oxoethoxy)benzylidene]hydrazino}(oxo)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID At0KnpmO1rS
InChI InChI=1S/C21H22N4O6S/c1-30-21(29)17-14-7-2-3-8-15(14)32-20(17)24-18(27)19(28)25-23-10-12-5-4-6-13(9-12)31-11-16(22)26/h4-6,9-10H,2-3,7-8,11H2,1H3,(H2,22,26)(H,24,27)(H,25,28)/b23-10+
InChIKey PMFGASJXTVEXKO-AUEPDCJTSA-N
Mol Weight 458.49 g/mol
Molecular Formula C21H22N4O6S
Exact Mass 458.126006 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GuqWhZvqj1c
Name Methyl 2-{[{(2E)-2-[3-(2-amino-2-oxoethoxy)benzylidene]hydrazino}(oxo)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 458.126005612 u
Formula C21H22N4O6S
InChI InChI=1S/C21H22N4O6S/c1-30-21(29)17-14-7-2-3-8-15(14)32-20(17)24-18(27)19(28)25-23-10-12-5-4-6-13(9-12)31-11-16(22)26/h4-6,9-10H,2-3,7-8,11H2,1H3,(H2,22,26)(H,24,27)(H,25,28)/b23-10+
InChIKey PMFGASJXTVEXKO-AUEPDCJTSA-N
Molecular Weight 458.489 g/mol
SMILES N(C1=C(C=2CCCCC2S1)C(=O)OC)C(C(N\N=C\C=1C=C(OCC(=O)N)C=CC1)=O)=O