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3-(4-bromophenyl)-2-[(2,6-dichlorobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

View entire compound with spectra: 2 NMR

3-(4-bromophenyl)-2-[(2,6-dichlorobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
SpectraBase Compound ID AnJBdBSd7eP
InChI InChI=1S/C23H17BrCl2N2OS2/c24-13-8-10-14(11-9-13)28-22(29)20-15-4-1-2-7-19(15)31-21(20)27-23(28)30-12-16-17(25)5-3-6-18(16)26/h3,5-6,8-11H,1-2,4,7,12H2
InChIKey OHHXZMRLGZDLMJ-UHFFFAOYSA-N
Mol Weight 552.33 g/mol
Molecular Formula C23H17BrCl2N2OS2
Exact Mass 549.934274 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IkNE2W3YVID
Name 3-(4-Bromophenyl)-2-[(2,6-dichlorobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3H)-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 549.934273922 u
Formula C23H17BrCl2N2OS2
InChI InChI=1S/C23H17BrCl2N2OS2/c24-13-8-10-14(11-9-13)28-22(29)20-15-4-1-2-7-19(15)31-21(20)27-23(28)30-12-16-17(25)5-3-6-18(16)26/h3,5-6,8-11H,1-2,4,7,12H2
InChIKey OHHXZMRLGZDLMJ-UHFFFAOYSA-N
Molecular Weight 552.332 g/mol
SMILES C12=C(N=C(N(C2=O)C2=CC=C(C=C2)Br)SCC=2C(Cl)=CC=CC2Cl)SC2=C1CCCC2