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methyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

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methyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SpectraBase Compound ID CSSolFNcMsK
InChI InChI=1S/C23H23BrN4O3S2/c1-31-22(30)19-17-5-3-2-4-6-18(17)33-21(19)27-23(32)26-20(29)15-9-7-14(8-10-15)12-28-13-16(24)11-25-28/h7-11,13H,2-6,12H2,1H3,(H2,26,27,29,32)
InChIKey WHYPKNMYCQXXIP-UHFFFAOYSA-N
Mol Weight 547.49 g/mol
Molecular Formula C23H23BrN4O3S2
Exact Mass 546.039496 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 7mb0iviMSwO
Name methyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Author A.V.Yarkov, IPAC, Russia
Copyright Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI InChI=1S/C23H23BrN4O3S2/c1-31-22(30)19-17-5-3-2-4-6-18(17)33-21(19)27-23(32)26-20(29)15-9-7-14(8-10-15)12-28-13-16(24)11-25-28/h7-11,13H,2-6,12H2,1H3,(H2,26,27,29,32)
InChIKey WHYPKNMYCQXXIP-UHFFFAOYSA-N
NMR Offset 15.3537
NMR Spectrometer Frequency 300.135
Observed nucleus 1H
Origin 1H_UBI_21270_7268
Owner Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State soluted
Solvent DMSO-d6
Source File Reference VendorID: 9686245; UBI_ID: UBI-007271
Temperature 308 °C