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(3aR,7aR)-7-Acetyl-5-benzylsulfanyl-2-methyl-3a,4,7,7a-tetrahydro-1H-1,4,6,7-tetraaza-indene-3-carboxylic acid ethyl ester

View entire compound with spectra: 1 MS (GC)

(3aR,7aR)-7-Acetyl-5-benzylsulfanyl-2-methyl-3a,4,7,7a-tetrahydro-1H-1,4,6,7-tetraaza-indene-3-carboxylic acid ethyl ester
SpectraBase Compound ID DFEDDB5cj41
InChI InChI=1S/C18H22N4O3S/c1-4-25-17(24)14-11(2)19-16-15(14)20-18(21-22(16)12(3)23)26-10-13-8-6-5-7-9-13/h5-9,15-16,19H,4,10H2,1-3H3,(H,20,21)/t15-,16-/m1/s1
InChIKey OIBGUPVGUOCCKW-HZPDHXFCSA-N
Mol Weight 374.46 g/mol
Molecular Formula C18H22N4O3S
Exact Mass 374.141262 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8mnMIGyykwk
Name (3aR,7aR)-7-Acetyl-5-benzylsulfanyl-2-methyl-3a,4,7,7a-tetrahydro-1H-1,4,6,7-tetraaza-indene-3-carboxylic acid ethyl ester
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Formula C18H22N4O3S
InChI InChI=1S/C18H22N4O3S/c1-4-25-17(24)14-11(2)19-16-15(14)20-18(21-22(16)12(3)23)26-10-13-8-6-5-7-9-13/h5-9,15-16,19H,4,10H2,1-3H3,(H,20,21)/t15-,16-/m1/s1
InChIKey OIBGUPVGUOCCKW-HZPDHXFCSA-N
Molecular Weight 374.459 g/mol
SMILES N1[C@]2([C@@](N(N=C1SCc1ccccc1)C(=O)C)(NC(=C2C(=O)OCC)C)[H])[H]
SPLASH splash10-006x-9706000000-38e842bd60ab79580b4c
Source of Spectrum Y1-44-2423-3
Synonyms Ethyl (4aR,7aR)-1-acetyl-3-(benzylsulfanyl)-6-methyl-4,4a,7,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazine-5-carboxylate Ethyl 4-Acetyl-2-methyl-6-(methylthiaphenyl)pyrrolo[3,2-e][1,2,4]-triazine-1-carboxylate
Wiley ID 1621372