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

View entire compound with spectra: 2 NMR

methyl 2-{[({[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SpectraBase Compound ID A2tKpEkypum
InChI InChI=1S/C32H33N3O4S2/c1-19(2)18-39-21-11-9-10-20(16-21)26-17-24(22-12-7-8-14-25(22)33-26)29(36)34-32(40)35-30-28(31(37)38-3)23-13-5-4-6-15-27(23)41-30/h7-12,14,16-17,19H,4-6,13,15,18H2,1-3H3,(H2,34,35,36,40)
InChIKey JBQLSIXFDDOPFX-UHFFFAOYSA-N
Mol Weight 587.8 g/mol
Molecular Formula C32H33N3O4S2
Exact Mass 587.191249 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KSeOIWhbwvl
Name Methyl 2-{[({[2-(3-isobutoxyphenyl)-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 587.191248899 u
Formula C32H33N3O4S2
InChI InChI=1S/C32H33N3O4S2/c1-19(2)18-39-21-11-9-10-20(16-21)26-17-24(22-12-7-8-14-25(22)33-26)29(36)34-32(40)35-30-28(31(37)38-3)23-13-5-4-6-15-27(23)41-30/h7-12,14,16-17,19H,4-6,13,15,18H2,1-3H3,(H2,34,35,36,40)
InChIKey JBQLSIXFDDOPFX-UHFFFAOYSA-N
Molecular Weight 587.753 g/mol
SMILES N(C1=C(C=2CCCCCC2S1)C(=O)OC)C(NC(C=1C=C(C=2C=C(OCC(C)C)C=CC2)N=C2C1C=CC=C2)=O)=S