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]+ 535.146776 220.2
[M+Na]+ 557.128718 226.6
[M-H]- 533.132224 227.6
[M+NH4]+ 552.173323 226.3
[M+K]+ 573.102658 219.3
[M+H-H2O]+ 517.136760 211.6
[M+HCOO]- 579.137701 228.2
[M+CH3COO]- 593.153351 226.4
[M+Na-2H]- 555.114166 220.4
[M]+ 534.13895142 225.1
[M]- 534.14004858 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.