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]+ 536.130816 218.7
[M+Na]+ 558.112758 227.5
[M-H]- 534.116264 229.8
[M+NH4]+ 553.157363 226.3
[M+K]+ 574.086698 224.1
[M+H-H2O]+ 518.120800 213.1
[M+HCOO]- 580.121741 226.2
[M+CH3COO]- 594.137391 226.7
[M+Na-2H]- 556.098206 218.8
[M]+ 535.12299142 227.6
[M]- 535.12408858 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.