benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[[[4-(2-propenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-

SpectraBase Compound ID	BJtGCtIo9tZ
InChI	InChI=1S/C21H21N5O3S2/c1-2-10-26-18(13-6-5-9-22-11-13)24-25-21(26)30-12-16(27)23-19-17(20(28)29)14-7-3-4-8-15(14)31-19/h2,5-6,9,11H,1,3-4,7-8,10,12H2,(H,23,27)(H,28,29)
InChIKey	DIBXIWBAKLSMSA-UHFFFAOYSA-N Google Search
Mol Weight	455.55 g/mol
Molecular Formula	C21H21N5O3S2
Exact Mass	455.108582 g/mol

View the Full Spectrum for FREE!

SpectraBase Spectrum ID	KMIQl1z95Zj
Name	2-[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C21H21N5O3S2
InChI	InChI=1S/C21H21N5O3S2/c1-2-10-26-18(13-6-5-9-22-11-13)24-25-21(26)30-12-16(27)23-19-17(20(28)29)14-7-3-4-8-15(14)31-19/h2,5-6,9,11H,1,3-4,7-8,10,12H2,(H,23,27)(H,28,29)
InChIKey	DIBXIWBAKLSMSA-UHFFFAOYSA-N
Molecular Weight	455.551 g/mol
SMILES	OC(c1c(sc2CCCCc12)NC(=O)CSc1[n](c(-c2cnccc2)nn1)CC=C)=O
SPLASH	splash10-0a4i-7970000000-dc61fc16747d6cc7b729
Synonyms	2-[[1-oxo-2-[[4-prop-2-enyl-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid 2-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid 2-[[2-[[4-allyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid 2-[[2-[[4-allyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid
Wiley ID	1462615