CID 3439186

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

Structural Information

Molecular Formula
C25H20F3N3O4S
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)OC)N
InChI
InChI=1S/C25H20F3N3O4S/c1-3-35-24(33)14-4-8-15(9-5-14)30-22(32)21-20(29)19-17(25(26,27)28)12-18(31-23(19)36-21)13-6-10-16(34-2)11-7-13/h4-12H,3,29H2,1-2H3,(H,30,32)
InChIKey
NXHAFXXKDRQBSU-UHFFFAOYSA-N
Compound name
ethyl 4-[[3-amino-6-(4-methoxyphenyl)-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

515.1127 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.119976 220.2
[M+Na]+ 538.101918 228.5
[M-H]- 514.105424 226.2
[M+NH4]+ 533.146523 227.5
[M+K]+ 554.075858 222.4
[M+H-H2O]+ 498.109960 208.4
[M+HCOO]- 560.110901 233.3
[M+CH3COO]- 574.126551 245.6
[M+Na-2H]- 536.087366 218.4
[M]+ 515.11215142 223.7
[M]- 515.11324858 223.7
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.