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2-(3-butoxyphenyl)-N-[3-cyano-4-(2,4-dichlorophenyl)-5-methyl-2-thienyl]-4-quinolinecarboxamide

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2-(3-butoxyphenyl)-N-[3-cyano-4-(2,4-dichlorophenyl)-5-methyl-2-thienyl]-4-quinolinecarboxamide
SpectraBase Compound ID 1aGeNSojp2g
InChI InChI=1S/C32H25Cl2N3O2S/c1-3-4-14-39-22-9-7-8-20(15-22)29-17-25(23-10-5-6-11-28(23)36-29)31(38)37-32-26(18-35)30(19(2)40-32)24-13-12-21(33)16-27(24)34/h5-13,15-17H,3-4,14H2,1-2H3,(H,37,38)
InChIKey QPJAOHWWEGZGSA-UHFFFAOYSA-N
Mol Weight 586.5 g/mol
Molecular Formula C32H25Cl2N3O2S
Exact Mass 585.104454 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ekxBQRlbdU
Name 2-(3-Butoxyphenyl)-N-[3-cyano-4-(2,4-dichlorophenyl)-5-methyl-2-thienyl]-4-quinolinecarboxamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 585.104453629 u
Formula C32H25Cl2N3O2S
InChI InChI=1S/C32H25Cl2N3O2S/c1-3-4-14-39-22-9-7-8-20(15-22)29-17-25(23-10-5-6-11-28(23)36-29)31(38)37-32-26(18-35)30(19(2)40-32)24-13-12-21(33)16-27(24)34/h5-13,15-17H,3-4,14H2,1-2H3,(H,37,38)
InChIKey QPJAOHWWEGZGSA-UHFFFAOYSA-N
SMILES N(C1=C(C(=C(C)S1)C1=C(C=C(C=C1)Cl)Cl)C#N)C(C1=CC(C2=CC(OCCCC)=CC=C2)=NC=2C1=CC=CC2)=O