CID 1272988

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

Structural Information

Molecular Formula
C27H25N3O5S2
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC5=C(C=C4)OCO5)SC6=C3CCCC6
InChI
InChI=1S/C27H25N3O5S2/c1-2-33-18-10-8-17(9-11-18)30-26(32)24-19-5-3-4-6-22(19)37-25(24)29-27(30)36-14-23(31)28-16-7-12-20-21(13-16)35-15-34-20/h7-13H,2-6,14-15H2,1H3,(H,28,31)
InChIKey
SFPCIIOFYBLGDN-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.12354 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.13082 218.7
[M+Na]+ 558.11276 227.5
[M-H]- 534.11626 229.8
[M+NH4]+ 553.15736 226.3
[M+K]+ 574.08670 224.1
[M+H-H2O]+ 518.12080 213.1
[M+HCOO]- 580.12174 226.2
[M+CH3COO]- 594.13739 226.7
[M+Na-2H]- 556.09821 218.8
[M]+ 535.12299 227.6
[M]- 535.12409 227.6
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.