CID 3858364

2-[(2-[1,1'-biphenyl]-4-yl-2-oxoethyl)sulfanyl]-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C32H28N2O3S2
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)SC6=C3CCCC6
InChI
InChI=1S/C32H28N2O3S2/c1-2-37-25-18-16-24(17-19-25)34-31(36)29-26-10-6-7-11-28(26)39-30(29)33-32(34)38-20-27(35)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-5,8-9,12-19H,2,6-7,10-11,20H2,1H3
InChIKey
QSXGCZZAUMTEDM-UHFFFAOYSA-N
Compound name
3-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.1541 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.16138 230.9
[M+Na]+ 575.14332 239.0
[M-H]- 551.14682 241.7
[M+NH4]+ 570.18792 236.9
[M+K]+ 591.11726 230.2
[M+H-H2O]+ 535.15136 220.7
[M+HCOO]- 597.15230 238.2
[M+CH3COO]- 611.16795 237.3
[M+Na-2H]- 573.12877 229.2
[M]+ 552.15355 236.3
[M]- 552.15465 236.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.