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 218.0
[M+Na]+ 557.12872 230.1
[M+NH4]+ 552.17332 224.1
[M+K]+ 573.10266 221.2
[M-H]- 533.13222 223.9
[M+Na-2H]- 555.11417 224.5
[M]+ 534.13895 222.2
[M]- 534.14005 222.2
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.