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2-{[1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}-N-(3,4-dichlorophenyl)acetamide

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2-{[1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}-N-(3,4-dichlorophenyl)acetamide
SpectraBase Compound ID xJxnnuBM1K
InChI InChI=1S/C19H12Cl3N5OS/c20-11-1-4-13(5-2-11)27-18-14(8-25-27)19(24-10-23-18)29-9-17(28)26-12-3-6-15(21)16(22)7-12/h1-8,10H,9H2,(H,26,28)
InChIKey PPFGHFAAQXHSHU-UHFFFAOYSA-N
Mol Weight 464.76 g/mol
Molecular Formula C19H12Cl3N5OS
Exact Mass 462.982814 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9fewGDav3lm
Name 2-{[1-(4-Chlorophenyl)-1H-pyrazolo[3,4-D]pyrimidin-4-yl]sulfanyl}-N-(3,4-dichlorophenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 462.982814299 u
Formula C19H12Cl3N5OS
InChI InChI=1S/C19H12Cl3N5OS/c20-11-1-4-13(5-2-11)27-18-14(8-25-27)19(24-10-23-18)29-9-17(28)26-12-3-6-15(21)16(22)7-12/h1-8,10H,9H2,(H,26,28)
InChIKey PPFGHFAAQXHSHU-UHFFFAOYSA-N
Molecular Weight 464.758 g/mol
SMILES N(C(CSC=1C2=C(N(N=C2)C2=CC=C(C=C2)Cl)N=CN1)=O)C1=CC(Cl)=C(C=C1)Cl