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

View entire compound with spectra: 2 NMR

N-[4-(benzyloxy)phenyl]-2-{[3-(4-chlorophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
SpectraBase Compound ID 9XoZE33Y6Rr
InChI InChI=1S/C31H26ClN3O3S2/c32-21-10-14-23(15-11-21)35-30(37)28-25-8-4-5-9-26(25)40-29(28)34-31(35)39-19-27(36)33-22-12-16-24(17-13-22)38-18-20-6-2-1-3-7-20/h1-3,6-7,10-17H,4-5,8-9,18-19H2,(H,33,36)
InChIKey DVXBQGVZFFBHCX-UHFFFAOYSA-N
Mol Weight 588.14 g/mol
Molecular Formula C31H26ClN3O3S2
Exact Mass 587.110412 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID G96lnJJmryP
Name N-[4-(Benzyloxy)phenyl]-2-{[3-(4-chlorophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-D]pyrimidin-2-yl]sulfanyl}acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 587.110411754 u
Formula C31H26ClN3O3S2
InChI InChI=1S/C31H26ClN3O3S2/c32-21-10-14-23(15-11-21)35-30(37)28-25-8-4-5-9-26(25)40-29(28)34-31(35)39-19-27(36)33-22-12-16-24(17-13-22)38-18-20-6-2-1-3-7-20/h1-3,6-7,10-17H,4-5,8-9,18-19H2,(H,33,36)
InChIKey DVXBQGVZFFBHCX-UHFFFAOYSA-N
Molecular Weight 588.140 g/mol
SMILES N(C(CSC=1N(C(C2=C(N1)SC1=C2CCCC1)=O)C1=CC=C(C=C1)Cl)=O)C=1C=CC(OCC2=CC=CC=C2)=CC1