CID 1051773

N-[4-(acetylamino)phenyl]-2-{[3-(4-chlorophenyl)-4-oxo-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C25H21ClN4O3S2
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2C5=CC=C(C=C5)Cl
InChI
InChI=1S/C25H21ClN4O3S2/c1-14(31)27-16-7-9-17(10-8-16)28-21(32)13-34-25-29-23-22(19-3-2-4-20(19)35-23)24(33)30(25)18-11-5-15(26)6-12-18/h5-12H,2-4,13H2,1H3,(H,27,31)(H,28,32)
InChIKey
XCBKRSYAKHCBHN-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.07434 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.08162 219.8
[M+Na]+ 547.06356 229.7
[M-H]- 523.06706 229.8
[M+NH4]+ 542.10816 230.4
[M+K]+ 563.03750 222.0
[M+H-H2O]+ 507.07160 214.0
[M+HCOO]- 569.07254 227.2
[M+CH3COO]- 583.08819 228.1
[M+Na-2H]- 545.04901 218.6
[M]+ 524.07379 228.9
[M]- 524.07489 228.9
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.