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3-[(3-Chloranyl-1-benzothiophen-2-yl)carbonylamino]-3-(4-fluorophenyl)propanoic acid

View entire compound with spectra: 1 NMR, and 1 MS (GC)

3-[(3-Chloranyl-1-benzothiophen-2-yl)carbonylamino]-3-(4-fluorophenyl)propanoic acid
SpectraBase Compound ID 91Gfcg2hcGY
InChI InChI=1S/C18H13ClFNO3S/c19-16-12-3-1-2-4-14(12)25-17(16)18(24)21-13(9-15(22)23)10-5-7-11(20)8-6-10/h1-8,13H,9H2,(H,21,24)(H,22,23)
InChIKey MJEFZJLSMDPVDN-UHFFFAOYSA-N
Mol Weight 377.82 g/mol
Molecular Formula C18H13ClFNO3S
Exact Mass 377.02887 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3GHA2vz8gzj
Name 3-[(3-Chloranyl-1-benzothiophen-2-yl)carbonylamino]-3-(4-fluorophenyl)propanoic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 377.028870317 u
Formula C18H13ClFNO3S
InChI InChI=1S/C18H13ClFNO3S/c19-16-12-3-1-2-4-14(12)25-17(16)18(24)21-13(9-15(22)23)10-5-7-11(20)8-6-10/h1-8,13H,9H2,(H,21,24)(H,22,23)
InChIKey MJEFZJLSMDPVDN-UHFFFAOYSA-N
Molecular Weight 377.817 g/mol
SMILES C=1(SC=2C=CC=CC2C1Cl)C(NC(CC(=O)O)C1=CC=C(C=C1)F)=O