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3-Pyridinecarboxylic acid, 4-(4-chlorophenyl)-5-cyano-1,4-dihydro-6-[[2-[(4-methoxyphenyl)amino]-2-oxoethyl]thio]-2-methyl-, phenylmethyl ester

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3-Pyridinecarboxylic acid, 4-(4-chlorophenyl)-5-cyano-1,4-dihydro-6-[[2-[(4-methoxyphenyl)amino]-2-oxoethyl]thio]-2-methyl-, phenylmethyl ester
SpectraBase Compound ID Ldt3EuelzRS
InChI InChI=1S/C30H26ClN3O4S/c1-19-27(30(36)38-17-20-6-4-3-5-7-20)28(21-8-10-22(31)11-9-21)25(16-32)29(33-19)39-18-26(35)34-23-12-14-24(37-2)15-13-23/h3-15,28,33H,17-18H2,1-2H3,(H,34,35)
InChIKey NVXFCDZSZYUWIQ-UHFFFAOYSA-N
Mol Weight 560.07 g/mol
Molecular Formula C30H26ClN3O4S
Exact Mass 559.133255 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 97jusXVIXfk
Name 3-Pyridinecarboxylic acid, 4-(4-chlorophenyl)-5-cyano-1,4-dihydro-6-[[2-[(4-methoxyphenyl)amino]-2-oxoethyl]thio]-2-methyl-, phenylmethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 559.133255199 u
Formula C30H26ClN3O4S
InChI InChI=1S/C30H26ClN3O4S/c1-19-27(30(36)38-17-20-6-4-3-5-7-20)28(21-8-10-22(31)11-9-21)25(16-32)29(33-19)39-18-26(35)34-23-12-14-24(37-2)15-13-23/h3-15,28,33H,17-18H2,1-2H3,(H,34,35)
InChIKey NVXFCDZSZYUWIQ-UHFFFAOYSA-N
Molecular Weight 560.068 g/mol
SMILES N1C(=C(C(C(=C1SCC(NC1=CC=C(C=C1)OC)=O)C#N)C1=CC=C(C=C1)Cl)C(OCC=1C=CC=CC1)=O)C