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2-Amino-1-[5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazol-2-yl]-5-keto-4-p-phenetyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

View entire compound with spectra: 1 NMR, and 1 MS (GC)

2-Amino-1-[5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazol-2-yl]-5-keto-4-p-phenetyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SpectraBase Compound ID 7WsKQIxcS5O
InChI InChI=1S/C27H24ClN5O2S2/c1-2-35-19-12-8-17(9-13-19)23-20(14-29)25(30)33(21-4-3-5-22(34)24(21)23)26-31-32-27(37-26)36-15-16-6-10-18(28)11-7-16/h6-13,23H,2-5,15,30H2,1H3
InChIKey LDVREVWRQZTQNP-UHFFFAOYSA-N
Mol Weight 550.1 g/mol
Molecular Formula C27H24ClN5O2S2
Exact Mass 549.105995 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID F1vvUXj4I5n
Name 2-Amino-1-[5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazol-2-yl]-5-keto-4-p-phenetyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 549.105995079 u
Formula C27H24ClN5O2S2
InChI InChI=1S/C27H24ClN5O2S2/c1-2-35-19-12-8-17(9-13-19)23-20(14-29)25(30)33(21-4-3-5-22(34)24(21)23)26-31-32-27(37-26)36-15-16-6-10-18(28)11-7-16/h6-13,23H,2-5,15,30H2,1H3
InChIKey LDVREVWRQZTQNP-UHFFFAOYSA-N
Molecular Weight 550.095 g/mol
SMILES CCOC=1C=CC(C2C3=C(N(C(=C2C#N)N)C=2SC(SCC4=CC=C(Cl)C=C4)=NN2)CCCC3=O)=CC1