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methyl 2-[({[4-benzyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

View entire compound with spectra: 1 NMR

methyl 2-[({[4-benzyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID FlPKLoCW0r2
InChI InChI=1S/C26H27ClN6O3S2/c1-15-21(27)22(32(2)31-15)23-29-30-26(33(23)13-16-9-5-4-6-10-16)37-14-19(34)28-24-20(25(35)36-3)17-11-7-8-12-18(17)38-24/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,28,34)
InChIKey PHPLYEAXVMBMKH-UHFFFAOYSA-N
Mol Weight 571.11 g/mol
Molecular Formula C26H27ClN6O3S2
Exact Mass 570.127459 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID G7SDsZL6ajp
Name methyl 2-[({[4-benzyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-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/C26H27ClN6O3S2/c1-15-21(27)22(32(2)31-15)23-29-30-26(33(23)13-16-9-5-4-6-10-16)37-14-19(34)28-24-20(25(35)36-3)17-11-7-8-12-18(17)38-24/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,28,34)
InChIKey PHPLYEAXVMBMKH-UHFFFAOYSA-N
NMR Offset 15.449
NMR Spectrometer Frequency 300.135
Observed nucleus 1H
Origin 1H_UZI_26187_11418
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/1029349; Labnumber: NIV1234; UZI_ID: UZI-011420
Temperature 308 °C