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{4-Acetylamino-5-[2-(2-chloro-acetylamino)-4,5, 6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester
SpectraBase Compound ID IpRYlCraQyd
InChI InChI=1S/C18H22ClN5O4S2/c1-10(25)23-24-14(21-22-18(24)29-9-16(27)28-2)7-12-11-5-3-4-6-13(11)30-17(12)20-15(26)8-19/h3-9H2,1-2H3,(H,20,26)(H,23,25)
InChIKey HQFJBXLSAXETSZ-UHFFFAOYSA-N
Mol Weight 471.98 g/mol
Molecular Formula C18H22ClN5O4S2
Exact Mass 471.080174 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JI6Wsn0Vzix
Name {4-Acetylamino-5-[2-(2-chloro-acetylamino)-4,5, 6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester
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Formula C18H22ClN5O4S2
InChI InChI=1S/C18H22ClN5O4S2/c1-10(25)23-24-14(21-22-18(24)29-9-16(27)28-2)7-12-11-5-3-4-6-13(11)30-17(12)20-15(26)8-19/h3-9H2,1-2H3,(H,20,26)(H,23,25)
InChIKey HQFJBXLSAXETSZ-UHFFFAOYSA-N
Molecular Weight 471.978 g/mol
SMILES N(c1c(Cc2[n](c(nn2)SCC(=O)OC)NC(=O)C)c2c(s1)CCCC2)C(=O)CCl
SPLASH splash10-03k9-3420900000-eaafbb574600be96656f
Source of Spectrum F2-46-2071-6l
Synonyms 2-[[4-acetamido-5-[[2-[(2-chloro-1-oxoethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-3-yl]thio]acetic acid methyl ester Methyl 2-[[4-acetamido-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate Methyl 2-[[4-acetamido-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydrobenzothiophen-3-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate Methyl 2-[[4-acetamido-5-[[2-(2-chloranylethanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanoate
Wiley ID 1689585