CID 1296836

2-{[(2e)-3-(4-methoxyphenyl)-2-propenoyl]amino}-n-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C25H25N3O3S
SMILES
COC1=CC=C(C=C1)/C=C/C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NCC4=CN=CC=C4
InChI
InChI=1S/C25H25N3O3S/c1-31-19-11-8-17(9-12-19)10-13-22(29)28-25-23(20-6-2-3-7-21(20)32-25)24(30)27-16-18-5-4-14-26-15-18/h4-5,8-15H,2-3,6-7,16H2,1H3,(H,27,30)(H,28,29)/b13-10+
InChIKey
ZKDQUBKHXMXRRH-JLHYYAGUSA-N
Compound name
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

447.16165 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.16893 205.7
[M+Na]+ 470.15087 216.0
[M+NH4]+ 465.19547 212.1
[M+K]+ 486.12481 208.3
[M-H]- 446.15437 211.3
[M+Na-2H]- 468.13632 212.3
[M]+ 447.16110 208.9
[M]- 447.16220 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.