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2-[(4-Phenylbutanoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[B]thiophene-3-carboxamide

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2-[(4-Phenylbutanoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[B]thiophene-3-carboxamide
SpectraBase Compound ID 20dyJmTSeCC
InChI InChI=1S/C25H34N2O2S/c26-24(29)23-20-16-10-5-3-1-2-4-6-11-17-21(20)30-25(23)27-22(28)18-12-15-19-13-8-7-9-14-19/h7-9,13-14H,1-6,10-12,15-18H2,(H2,26,29)(H,27,28)
InChIKey ASHKVIAICGPFCL-UHFFFAOYSA-N
Mol Weight 426.6 g/mol
Molecular Formula C25H34N2O2S
Exact Mass 426.2341 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4Z9bfLaUVPT
Name 2-[(4-Phenylbutanoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[B]thiophene-3-carboxamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 426.234099515 u
Formula C25H34N2O2S
InChI InChI=1S/C25H34N2O2S/c26-24(29)23-20-16-10-5-3-1-2-4-6-11-17-21(20)30-25(23)27-22(28)18-12-15-19-13-8-7-9-14-19/h7-9,13-14H,1-6,10-12,15-18H2,(H2,26,29)(H,27,28)
InChIKey ASHKVIAICGPFCL-UHFFFAOYSA-N
Molecular Weight 426.619 g/mol
SMILES N(C1=C(C(=O)N)C2=C(S1)CCCCCCCCCC2)C(=O)CCCC=1C=CC=CC1