CID 1610292

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

Structural Information

Molecular Formula
C24H19ClFN3O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=CC=CC=C5F
InChI
InChI=1S/C24H19ClFN3O2S2/c25-14-9-11-15(12-10-14)29-23(31)21-16-5-1-4-8-19(16)33-22(21)28-24(29)32-13-20(30)27-18-7-3-2-6-17(18)26/h2-3,6-7,9-12H,1,4-5,8,13H2,(H,27,30)
InChIKey
DVQVTFMESWERGY-UHFFFAOYSA-N
Compound name
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.0591 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.066376 209.5
[M+Na]+ 522.048318 220.3
[M-H]- 498.051824 217.0
[M+NH4]+ 517.092923 219.4
[M+K]+ 538.022258 210.8
[M+H-H2O]+ 482.056360 201.2
[M+HCOO]- 544.057301 213.6
[M+CH3COO]- 558.072951 217.5
[M+Na-2H]- 520.033766 209.4
[M]+ 499.05855142 215.2
[M]- 499.05964858 215.2
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.