CID 5014036

Ethyl 4-({[6-[4-(allyloxy)phenyl]-3-amino-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbonyl}amino)benzoate

Structural Information

Molecular Formula
C27H22F3N3O4S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C3=C(S2)N=C(C=C3C(F)(F)F)C4=CC=C(C=C4)OCC=C)N
InChI
InChI=1S/C27H22F3N3O4S/c1-3-13-37-18-11-7-15(8-12-18)20-14-19(27(28,29)30)21-22(31)23(38-25(21)33-20)24(34)32-17-9-5-16(6-10-17)26(35)36-4-2/h3,5-12,14H,1,4,13,31H2,2H3,(H,32,34)
InChIKey
WHPKENZJXPELEV-UHFFFAOYSA-N
Compound name
ethyl 4-[[3-amino-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.1283 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.13558 222.9
[M+Na]+ 564.11752 231.3
[M+NH4]+ 559.16212 225.2
[M+K]+ 580.09146 225.6
[M-H]- 540.12102 222.9
[M+Na-2H]- 562.10297 226.8
[M]+ 541.12775 224.1
[M]- 541.12885 224.1
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.