4H-cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]-1-oxopropyl]amino]-, ethyl ester

SpectraBase Compound ID	1uDYETHoNtX
InChI	InChI=1S/C31H33N5O4S2/c1-4-40-30(39)26-23-14-9-15-24(23)42-29(26)33-27(37)20(3)41-31-35-34-25(36(31)18-21-11-6-5-7-12-21)17-32-28(38)22-13-8-10-19(2)16-22/h5-8,10-13,16,20H,4,9,14-15,17-18H2,1-3H3,(H,32,38)(H,33,37)
InChIKey	RRQTVCNSCCBAPI-UHFFFAOYSA-N Google Search
Mol Weight	603.8 g/mol
Molecular Formula	C31H33N5O4S2
Exact Mass	603.197397 g/mol

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SpectraBase Spectrum ID	KWwYqV3zZi5
Name	4H-cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]-1-oxopropyl]amino]-, ethyl ester
Author	A.V.Yarkov, IPAC, Russia
Copyright	Copyright © 2016-2025 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2025 John Wiley & Sons, Inc. All Rights Reserved.
InChI	InChI=1S/C31H33N5O4S2/c1-4-40-30(39)26-23-14-9-15-24(23)42-29(26)33-27(37)20(3)41-31-35-34-25(36(31)18-21-11-6-5-7-12-21)17-32-28(38)22-13-8-10-19(2)16-22/h5-8,10-13,16,20H,4,9,14-15,17-18H2,1-3H3,(H,32,38)(H,33,37)
InChIKey	RRQTVCNSCCBAPI-UHFFFAOYSA-N
NMR Offset	18.0068
NMR Spectrometer Frequency	500.134
Observed nucleus	1H
Origin	1H_CB_8313_6694
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: NMR/10278706