CID 4597427

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

Structural Information

Molecular Formula
C25H21BrClN3O2S2
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br)Cl
InChI
InChI=1S/C25H21BrClN3O2S2/c1-14-6-9-16(12-19(14)27)28-21(31)13-33-25-29-23-22(18-4-2-3-5-20(18)34-23)24(32)30(25)17-10-7-15(26)8-11-17/h6-12H,2-5,13H2,1H3,(H,28,31)
InChIKey
BPMQQMXHHFTSPV-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-(3-chloro-4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.9947 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.00198 201.0
[M+Na]+ 595.98392 207.8
[M+NH4]+ 591.02852 206.1
[M+K]+ 611.95786 203.1
[M-H]- 571.98742 206.0
[M+Na-2H]- 593.96937 206.1
[M]+ 572.99415 203.5
[M]- 572.99525 203.5
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.