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2-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2-methylphenyl)acetamide

View entire compound with spectra: 2 NMR

2-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2-methylphenyl)acetamide
SpectraBase Compound ID 9vIPXgA9KLa
InChI InChI=1S/C25H22BrN3O2S2/c1-15-6-2-4-8-19(15)27-21(30)14-32-25-28-23-22(18-7-3-5-9-20(18)33-23)24(31)29(25)17-12-10-16(26)11-13-17/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3,(H,27,30)
InChIKey VKTCGRVMXRYGTO-UHFFFAOYSA-N
Mol Weight 540.49 g/mol
Molecular Formula C25H22BrN3O2S2
Exact Mass 539.033682 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 53g618s3Ea0
Name 2-{[3-(4-Bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-D]pyrimidin-2-yl]sulfanyl}-N-(2-methylphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 539.033682306 u
Formula C25H22BrN3O2S2
InChI InChI=1S/C25H22BrN3O2S2/c1-15-6-2-4-8-19(15)27-21(30)14-32-25-28-23-22(18-7-3-5-9-20(18)33-23)24(31)29(25)17-12-10-16(26)11-13-17/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3,(H,27,30)
InChIKey VKTCGRVMXRYGTO-UHFFFAOYSA-N
Molecular Weight 540.494 g/mol
SMILES N(C(CSC=1N(C(C2=C(N1)SC1=C2CCCC1)=O)C1=CC=C(C=C1)Br)=O)C1=C(C)C=CC=C1