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2-({5-[3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxyethyl)acetamide

View entire compound with spectra: 2 NMR

2-({5-[3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxyethyl)acetamide
SpectraBase Compound ID 5LNyLi9XGJU
InChI InChI=1S/C28H27N5O4S/c1-37-17-15-29-24(34)18-38-28-31-30-23(33(28)20-10-3-2-4-11-20)14-7-16-32-26(35)21-12-5-8-19-9-6-13-22(25(19)21)27(32)36/h2-6,8-13H,7,14-18H2,1H3,(H,29,34)
InChIKey SZMRPRUDBQMLJL-UHFFFAOYSA-N
Mol Weight 529.62 g/mol
Molecular Formula C28H27N5O4S
Exact Mass 529.178376 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GyWnXv5FoM9
Name 2-({5-[3-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxyethyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 529.178375539 u
Formula C28H27N5O4S
InChI InChI=1S/C28H27N5O4S/c1-37-17-15-29-24(34)18-38-28-31-30-23(33(28)20-10-3-2-4-11-20)14-7-16-32-26(35)21-12-5-8-19-9-6-13-22(25(19)21)27(32)36/h2-6,8-13H,7,14-18H2,1H3,(H,29,34)
InChIKey SZMRPRUDBQMLJL-UHFFFAOYSA-N
Molecular Weight 529.615 g/mol
SMILES N(C(CSC=1N(C(=NN1)CCCN1C(C=2C=CC=C3C2C(C1=O)=CC=C3)=O)C1=CC=CC=C1)=O)CCOC