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methyl 2-[({[4-bromo-1-(4-chlorobenzyl)-1H-pyrazol-3-yl]amino}carbothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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methyl 2-[({[4-bromo-1-(4-chlorobenzyl)-1H-pyrazol-3-yl]amino}carbothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID ChTDXZjtqEk
InChI InChI=1S/C22H22BrClN4O2S2/c1-12-3-8-15-17(9-12)32-20(18(15)21(29)30-2)26-22(31)25-19-16(23)11-28(27-19)10-13-4-6-14(24)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3,(H2,25,26,27,31)
InChIKey KOFNBKCTPBLMLO-UHFFFAOYSA-N
Mol Weight 553.92 g/mol
Molecular Formula C22H22BrClN4O2S2
Exact Mass 552.005609 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 6i6qorma334
Name methyl 2-[({[4-bromo-1-(4-chlorobenzyl)-1H-pyrazol-3-yl]amino}carbothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-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/C22H22BrClN4O2S2/c1-12-3-8-15-17(9-12)32-20(18(15)21(29)30-2)26-22(31)25-19-16(23)11-28(27-19)10-13-4-6-14(24)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3,(H2,25,26,27,31)
InChIKey KOFNBKCTPBLMLO-UHFFFAOYSA-N
NMR Offset 15.328
NMR Spectrometer Frequency 300.135
Observed nucleus 1H
Origin 1H_UZI_26187_8238
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: UZI/1268848; Labnumber: COL7232; UZI_ID: UZI-008240
Temperature 318 °C