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2-(4-bromophenyl)-N-{3-cyano-5-[(diethylamino)carbonyl]-4-methyl-2-thienyl}-4-quinolinecarboxamide

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2-(4-bromophenyl)-N-{3-cyano-5-[(diethylamino)carbonyl]-4-methyl-2-thienyl}-4-quinolinecarboxamide
SpectraBase Compound ID ISRLFMMTEvZ
InChI InChI=1S/C27H23BrN4O2S/c1-4-32(5-2)27(34)24-16(3)21(15-29)26(35-24)31-25(33)20-14-23(17-10-12-18(28)13-11-17)30-22-9-7-6-8-19(20)22/h6-14H,4-5H2,1-3H3,(H,31,33)
InChIKey QZPNMXZYAQFGNK-UHFFFAOYSA-N
Mol Weight 547.47 g/mol
Molecular Formula C27H23BrN4O2S
Exact Mass 546.07251 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HUofH0ELQXi
Name 2-(4-Bromophenyl)-N-{3-cyano-5-[(diethylamino)carbonyl]-4-methyl-2-thienyl}-4-quinolinecarboxamide
Comments Computed using HOSE algorithm
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Exact Mass 546.072510169 u
Formula C27H23BrN4O2S
InChI InChI=1S/C27H23BrN4O2S/c1-4-32(5-2)27(34)24-16(3)21(15-29)26(35-24)31-25(33)20-14-23(17-10-12-18(28)13-11-17)30-22-9-7-6-8-19(20)22/h6-14H,4-5H2,1-3H3,(H,31,33)
InChIKey QZPNMXZYAQFGNK-UHFFFAOYSA-N
Molecular Weight 547.471 g/mol
SMILES N(C1=C(C(C)=C(S1)C(N(CC)CC)=O)C#N)C(C=1C=C(C=2C=CC(=CC2)Br)N=C2C1C=CC=C2)=O