ethyl 2-[({[(4E)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-1-(3-methoxypropyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}acetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

SpectraBase Compound ID	DJlM2bROjTT
InChI	InChI=1S/C27H35N5O5S2/c1-5-37-26(35)23-19-10-7-6-8-11-21(19)39-24(23)29-22(33)16-38-27-28-20(14-18-15-31(3)30-17(18)2)25(34)32(27)12-9-13-36-4/h14-15H,5-13,16H2,1-4H3,(H,29,33)/b20-14+
InChIKey	KCAGTUWHPWVFEH-XSFVSMFZSA-N Google Search
Mol Weight	573.7 g/mol
Molecular Formula	C27H35N5O5S2
Exact Mass	573.207962 g/mol

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SpectraBase Spectrum ID	DcXxPOoIXnU
Name	ethyl 2-[({[(4E)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-1-(3-methoxypropyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}acetyl)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/C27H35N5O5S2/c1-5-37-26(35)23-19-10-7-6-8-11-21(19)39-24(23)29-22(33)16-38-27-28-20(14-18-15-31(3)30-17(18)2)25(34)32(27)12-9-13-36-4/h14-15H,5-13,16H2,1-4H3,(H,29,33)/b20-14+
InChIKey	KCAGTUWHPWVFEH-XSFVSMFZSA-N
NMR Offset	15.3537
NMR Spectrometer Frequency	300.135
Observed nucleus	1H
Origin	1H_UZI_26187_11607
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/1266483; Labnumber: NIV1658; UZI_ID: UZI-011609
Synonyms	ethyl 2-[({[4-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-1-(3-methoxypropyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}acetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Temperature	308 °C