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3-({[3-(methoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

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3-({[3-(methoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SpectraBase Compound ID 4zVj8DH1KEK
InChI InChI=1S/C18H19NO5S/c1-24-18(23)14-10-3-2-4-11(10)25-16(14)19-15(20)12-8-5-6-9(7-8)13(12)17(21)22/h5-6,8-9,12-13H,2-4,7H2,1H3,(H,19,20)(H,21,22)
InChIKey OREQBSAEMUMLFL-UHFFFAOYSA-N
Mol Weight 361.41 g/mol
Molecular Formula C18H19NO5S
Exact Mass 361.098394 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5TwoZKQMtl4
Name 3-({[3-(methoxycarbonyl)-5,6-dihydro-4H-cyclopenta[B]thien-2-yl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 361.098393885 u
Formula C18H19NO5S
InChI InChI=1S/C18H19NO5S/c1-24-18(23)14-10-3-2-4-11(10)25-16(14)19-15(20)12-8-5-6-9(7-8)13(12)17(21)22/h5-6,8-9,12-13H,2-4,7H2,1H3,(H,19,20)(H,21,22)
InChIKey OREQBSAEMUMLFL-UHFFFAOYSA-N
Molecular Weight 361.412 g/mol
SMILES N(C(C1C2C=CC(C1C(=O)O)C2)=O)C1=C(C=2CCCC2S1)C(=O)OC