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Ethyl 2-[(1-adamantylcarbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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Ethyl 2-[(1-adamantylcarbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID 2kz4vBrezmZ
InChI InChI=1S/C28H33NO3S/c1-2-32-26(30)24-22-9-8-21(20-6-4-3-5-7-20)13-23(22)33-25(24)29-27(31)28-14-17-10-18(15-28)12-19(11-17)16-28/h3-7,17-19,21H,2,8-16H2,1H3,(H,29,31)/t17-,18+,19-,21?,28-
InChIKey UDYCLKYENNBCOB-RJVDYUECSA-N
Mol Weight 463.6 g/mol
Molecular Formula C28H33NO3S
Exact Mass 463.218115 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DgW9F5B9UO1
Name Ethyl 2-[(1-adamantylcarbonyl)amino]-6-phenyl-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 463.218115098 u
Formula C28H33NO3S
InChI InChI=1S/C28H33NO3S/c1-2-32-26(30)24-22-9-8-21(20-6-4-3-5-7-20)13-23(22)33-25(24)29-27(31)28-14-17-10-18(15-28)12-19(11-17)16-28/h3-7,17-19,21H,2,8-16H2,1H3,(H,29,31)/t17-,18+,19-,21?,28-
InChIKey UDYCLKYENNBCOB-RJVDYUECSA-N
Molecular Weight 463.636 g/mol
SMILES N(C1=C(C2=C(CC(CC2)C=2C=CC=CC2)S1)C(=O)OCC)C(C12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H])=O