CID 1285029

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

Structural Information

Molecular Formula
C25H20BrN5O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)NC5=CC6=C(C=C5)C=NN6
InChI
InChI=1S/C25H20BrN5O2S2/c26-15-6-9-17(10-7-15)31-24(33)22-18-3-1-2-4-20(18)35-23(22)29-25(31)34-13-21(32)28-16-8-5-14-12-27-30-19(14)11-16/h5-12H,1-4,13H2,(H,27,30)(H,28,32)
InChIKey
QEDVHOFEIGPQDM-UHFFFAOYSA-N
Compound name
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.0242 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.03148 201.0
[M+Na]+ 588.01342 215.1
[M-H]- 564.01692 210.9
[M+NH4]+ 583.05802 211.8
[M+K]+ 603.98736 201.2
[M+H-H2O]+ 548.02146 202.4
[M+HCOO]- 610.02240 208.1
[M+CH3COO]- 624.03805 211.4
[M+Na-2H]- 585.99887 204.7
[M]+ 565.02365 224.4
[M]- 565.02475 224.4
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.