CID 4404412

4-[({[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]benzamide

Structural Information

Molecular Formula
C27H26N4O4S2
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=C(C=C4)C(=O)N)SC5=C3CCCC5
InChI
InChI=1S/C27H26N4O4S2/c1-2-35-19-13-11-18(12-14-19)31-26(34)23-20-5-3-4-6-21(20)37-25(23)30-27(31)36-15-22(32)29-17-9-7-16(8-10-17)24(28)33/h7-14H,2-6,15H2,1H3,(H2,28,33)(H,29,32)
InChIKey
YZFDGGNMFMQTRW-UHFFFAOYSA-N
Compound name
4-[[2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.1395 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.14678 220.2
[M+Na]+ 557.12872 226.6
[M-H]- 533.13222 227.6
[M+NH4]+ 552.17332 226.3
[M+K]+ 573.10266 219.3
[M+H-H2O]+ 517.13676 211.6
[M+HCOO]- 579.13770 228.2
[M+CH3COO]- 593.15335 226.4
[M+Na-2H]- 555.11417 220.4
[M]+ 534.13895 225.1
[M]- 534.14005 225.1
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.