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

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ethyl 2-({[6-bromo-2-(4-tert-butylphenyl)-4-quinolinyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SpectraBase Compound ID CTP3KEGaauh
InChI InChI=1S/C32H33BrN2O3S/c1-5-38-31(37)28-22-9-7-6-8-10-27(22)39-30(28)35-29(36)24-18-26(34-25-16-15-21(33)17-23(24)25)19-11-13-20(14-12-19)32(2,3)4/h11-18H,5-10H2,1-4H3,(H,35,36)
InChIKey ZZJDCJYDFDCLSS-UHFFFAOYSA-N
Mol Weight 605.6 g/mol
Molecular Formula C32H33BrN2O3S
Exact Mass 604.139527 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6FfPfMLiAoI
Name Ethyl 2-({[6-bromo-2-(4-tert-butylphenyl)-4-quinolinyl]carbonyl}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 604.139527102 u
Formula C32H33BrN2O3S
InChI InChI=1S/C32H33BrN2O3S/c1-5-38-31(37)28-22-9-7-6-8-10-27(22)39-30(28)35-29(36)24-18-26(34-25-16-15-21(33)17-23(24)25)19-11-13-20(14-12-19)32(2,3)4/h11-18H,5-10H2,1-4H3,(H,35,36)
InChIKey ZZJDCJYDFDCLSS-UHFFFAOYSA-N
Molecular Weight 605.591 g/mol
SMILES N(C1=C(C2=C(CCCCC2)S1)C(=O)OCC)C(C=1C=2C(=CC=C(C2)Br)N=C(C1)C1=CC=C(C(C)(C)C)C=C1)=O