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N-{3-(Benzylidene-hydrazinocarbonylmethylsulfanyl)-5-[2-(2-chloro -acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-[1,2,4]triazol-4-yl}-benzamide
SpectraBase Compound ID DbFafpa0SdL
InChI InChI=1S/C29H28ClN7O3S2/c30-16-25(38)32-28-22(21-13-7-8-14-23(21)42-28)15-24-33-35-29(37(24)36-27(40)20-11-5-2-6-12-20)41-18-26(39)34-31-17-19-9-3-1-4-10-19/h1-6,9-12,17H,7-8,13-16,18H2,(H,32,38)(H,34,39)(H,36,40)/b31-17+
InChIKey VGGPBVXGHSIMPS-KBVAKVRCSA-N
Mol Weight 622.16 g/mol
Molecular Formula C29H28ClN7O3S2
Exact Mass 621.138358 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Am920HMJ2jZ
Name N-{3-(Benzylidene-hydrazinocarbonylmethylsulfanyl)-5-[2-(2-chloro -acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-[1,2,4]triazol-4-yl}-benzamide
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Formula C29H28ClN7O3S2
InChI InChI=1S/C29H28ClN7O3S2/c30-16-25(38)32-28-22(21-13-7-8-14-23(21)42-28)15-24-33-35-29(37(24)36-27(40)20-11-5-2-6-12-20)41-18-26(39)34-31-17-19-9-3-1-4-10-19/h1-6,9-12,17H,7-8,13-16,18H2,(H,32,38)(H,34,39)(H,36,40)/b31-17+
InChIKey VGGPBVXGHSIMPS-KBVAKVRCSA-N
Molecular Weight 622.162 g/mol
SMILES N(\N=C\c1ccccc1)C(CSc1nnc([n]1NC(=O)c1ccccc1)Cc1c(sc2c1CCCC2)NC(=O)CCl)=O
SPLASH splash10-00dr-0092010000-7cc824d92bad0cc4ec34
Source of Spectrum F2-46-2072-9E
Synonyms N-[3-[[2-[(2-chloro-1-oxoethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-5-[[2-oxo-2-[(2E)-2-(phenylmethylene)hydrazinyl]ethyl]thio]-1,2,4-triazol-4-yl]benzamide N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide N-[3-[2-[(2E)-2-benzylidenehydrazino]-2-oxo-ethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydrobenzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide N-[3-[[2-(2-chloranylethanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-5-[2-oxidanylidene-2-[(2E)-2-(phenylmethylidene)hydrazinyl]ethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
Wiley ID 1689576