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4-Ethyl 2-methyl 5-[(1-adamantylacetyl)amino]-3-methyl-2,4-thiophenedicarboxylate

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4-Ethyl 2-methyl 5-[(1-adamantylacetyl)amino]-3-methyl-2,4-thiophenedicarboxylate
SpectraBase Compound ID 57Ib4FQHyMk
InChI InChI=1S/C22H29NO5S/c1-4-28-20(25)17-12(2)18(21(26)27-3)29-19(17)23-16(24)11-22-8-13-5-14(9-22)7-15(6-13)10-22/h13-15H,4-11H2,1-3H3,(H,23,24)/t13-,14+,15-,22-
InChIKey OQCHTFUMXWGHHL-CNNQHEGBSA-N
Mol Weight 419.54 g/mol
Molecular Formula C22H29NO5S
Exact Mass 419.176644 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FJVsSUzs89O
Name 4-Ethyl 2-methyl 5-[(1-adamantylacetyl)amino]-3-methyl-2,4-thiophenedicarboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 419.176644207 u
Formula C22H29NO5S
InChI InChI=1S/C22H29NO5S/c1-4-28-20(25)17-12(2)18(21(26)27-3)29-19(17)23-16(24)11-22-8-13-5-14(9-22)7-15(6-13)10-22/h13-15H,4-11H2,1-3H3,(H,23,24)/t13-,14+,15-,22-
InChIKey OQCHTFUMXWGHHL-CNNQHEGBSA-N
Molecular Weight 419.536 g/mol
SMILES N(C1=C(C(=C(C(=O)OC)S1)C)C(=O)OCC)C(CC12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H])=O