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1-Benzothiophene-3-carboxylic acid, 6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-2-[[4-(4-nitro-1H-pyrazol-1-yl)-1-oxobutyl]amino]-, methyl ester

View entire compound with spectra: 1 MS (GC)

1-Benzothiophene-3-carboxylic acid, 6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-2-[[4-(4-nitro-1H-pyrazol-1-yl)-1-oxobutyl]amino]-, methyl ester
SpectraBase Compound ID KG8Z6Ln11Pq
InChI InChI=1S/C21H28N4O5S/c1-21(2,3)13-7-8-15-16(10-13)31-19(18(15)20(27)30-4)23-17(26)6-5-9-24-12-14(11-22-24)25(28)29/h11-13H,5-10H2,1-4H3,(H,23,26)
InChIKey CPTGDNQZPZEXJB-UHFFFAOYSA-N
Mol Weight 448.54 g/mol
Molecular Formula C21H28N4O5S
Exact Mass 448.178041 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4JWQQkjzt2
Name 1-Benzothiophene-3-carboxylic acid, 6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-2-[[4-(4-nitro-1H-pyrazol-1-yl)-1-oxobutyl]amino]-, methyl ester
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H28N4O5S
InChI InChI=1S/C21H28N4O5S/c1-21(2,3)13-7-8-15-16(10-13)31-19(18(15)20(27)30-4)23-17(26)6-5-9-24-12-14(11-22-24)25(28)29/h11-13H,5-10H2,1-4H3,(H,23,26)
InChIKey CPTGDNQZPZEXJB-UHFFFAOYSA-N
Molecular Weight 448.538 g/mol
SMILES N(c1c(c2CCC(Cc2s1)C(C)(C)C)C(=O)OC)C(=O)CCC[n]1cc(N(=O)=O)cn1
SPLASH splash10-00lu-9700000000-845319b5eef4c5ac3c5e
Source of Spectrum IY-1-4700-9
Synonyms 6-tert-Butyl-2-[[4-(4-nitro-1-pyrazolyl)-1-oxobutyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester Methyl 6-tert-butyl-2-[4-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate Methyl 6-tert-butyl-2-[4-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Wiley ID 1654992