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3,4-Dimethyl-6-({[3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid

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3,4-Dimethyl-6-({[3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
SpectraBase Compound ID 7fRW9httoY4
InChI InChI=1S/C22H29NO5S/c1-4-9-28-22(27)18-14-7-5-6-8-17(14)29-20(18)23-19(24)15-10-12(2)13(3)11-16(15)21(25)26/h15-16H,4-11H2,1-3H3,(H,23,24)(H,25,26)
InChIKey SBKAVKFUPLSCTI-UHFFFAOYSA-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 9KOGX1Y9SIO
Name 3,4-Dimethyl-6-({[3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
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/c1-4-9-28-22(27)18-14-7-5-6-8-17(14)29-20(18)23-19(24)15-10-12(2)13(3)11-16(15)21(25)26/h15-16H,4-11H2,1-3H3,(H,23,24)(H,25,26)
InChIKey SBKAVKFUPLSCTI-UHFFFAOYSA-N
Molecular Weight 419.536 g/mol
SMILES N(C1=C(C=2CCCCC2S1)C(=O)OCCC)C(C1C(C(=O)O)CC(=C(C1)C)C)=O