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ethyl 2-{[({[2-(4-chlorophenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

View entire compound with spectra: 2 NMR

ethyl 2-{[({[2-(4-chlorophenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SpectraBase Compound ID EBegdAMiVe2
InChI InChI=1S/C29H26ClN3O3S2/c1-2-36-28(35)25-20-9-4-3-5-11-24(20)38-27(25)33-29(37)32-26(34)21-16-23(17-12-14-18(30)15-13-17)31-22-10-7-6-8-19(21)22/h6-8,10,12-16H,2-5,9,11H2,1H3,(H2,32,33,34,37)
InChIKey YTZCLNYVSCNHQF-UHFFFAOYSA-N
Mol Weight 564.12 g/mol
Molecular Formula C29H26ClN3O3S2
Exact Mass 563.110412 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AsvYqjsKKMJ
Name Ethyl 2-{[({[2-(4-chlorophenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[B]thiophene-3-carboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 563.110411754 u
Formula C29H26ClN3O3S2
InChI InChI=1S/C29H26ClN3O3S2/c1-2-36-28(35)25-20-9-4-3-5-11-24(20)38-27(25)33-29(37)32-26(34)21-16-23(17-12-14-18(30)15-13-17)31-22-10-7-6-8-19(21)22/h6-8,10,12-16H,2-5,9,11H2,1H3,(H2,32,33,34,37)
InChIKey YTZCLNYVSCNHQF-UHFFFAOYSA-N
Molecular Weight 564.118 g/mol
SMILES N(C1=C(C=2CCCCCC2S1)C(=O)OCC)C(NC(C=1C=C(C2=CC=C(C=C2)Cl)N=C2C1C=CC=C2)=O)=S