isopropyl 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	9gZ7jtDe0HQ
InChI	InChI=1S/C28H31ClN6O3S2/c1-16(2)38-27(37)22-19-12-8-9-13-20(19)40-26(22)30-21(36)15-39-28-32-31-25(24-23(29)17(3)33-34(24)4)35(28)14-18-10-6-5-7-11-18/h5-7,10-11,16H,8-9,12-15H2,1-4H3,(H,30,36)
InChIKey	LYUITSYUVLKGAC-UHFFFAOYSA-N Google Search
Mol Weight	599.17 g/mol
Molecular Formula	C28H31ClN6O3S2
Exact Mass	598.158759 g/mol

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SpectraBase Spectrum ID	1kk8RTOLvli
Name	isopropyl 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/C28H31ClN6O3S2/c1-16(2)38-27(37)22-19-12-8-9-13-20(19)40-26(22)30-21(36)15-39-28-32-31-25(24-23(29)17(3)33-34(24)4)35(28)14-18-10-6-5-7-11-18/h5-7,10-11,16H,8-9,12-15H2,1-4H3,(H,30,36)
InChIKey	LYUITSYUVLKGAC-UHFFFAOYSA-N
NMR Offset	15.449
NMR Spectrometer Frequency	300.135
Observed nucleus	1H
Origin	1H_UZI_26187_11419
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/1029915; Labnumber: NIV1235; UZI_ID: UZI-011421
Temperature	308 °C