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4H-cyclohepta[b]thiophene-3-carboxylic acid, 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]-1-oxopropyl]amino]-5,6,7,8-tetrahydro-, ethyl ester

View entire compound with spectra: 2 NMR

4H-cyclohepta[b]thiophene-3-carboxylic acid, 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]-1-oxopropyl]amino]-5,6,7,8-tetrahydro-, ethyl ester
SpectraBase Compound ID D9CCA8fyyvC
InChI InChI=1S/C26H30FN5O4S2/c1-4-36-25(35)21-17-11-6-5-7-13-19(17)38-24(21)29-22(33)15(2)37-26-31-30-20(32(26)3)14-28-23(34)16-10-8-9-12-18(16)27/h8-10,12,15H,4-7,11,13-14H2,1-3H3,(H,28,34)(H,29,33)
InChIKey IBIWZSPQEQBJJR-UHFFFAOYSA-N
Mol Weight 559.68 g/mol
Molecular Formula C26H30FN5O4S2
Exact Mass 559.172325 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID jsNqcuScrU
Name 4H-Cyclohepta[B]thiophene-3-carboxylic acid, 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]-1-oxopropyl]amino]-5,6,7,8-tetrahydro-, ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 559.172324973 u
Formula C26H30FN5O4S2
InChI InChI=1S/C26H30FN5O4S2/c1-4-36-25(35)21-17-11-6-5-7-13-19(17)38-24(21)29-22(33)15(2)37-26-31-30-20(32(26)3)14-28-23(34)16-10-8-9-12-18(16)27/h8-10,12,15H,4-7,11,13-14H2,1-3H3,(H,28,34)(H,29,33)
InChIKey IBIWZSPQEQBJJR-UHFFFAOYSA-N
Molecular Weight 559.675 g/mol
SMILES N(C1=C(C=2CCCCCC2S1)C(=O)OCC)C(C(SC=1N(C(CNC(C2=C(F)C=CC=C2)=O)=NN1)C)C)=O