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]+ 516.11998 220.2
[M+Na]+ 538.10192 228.5
[M-H]- 514.10542 226.2
[M+NH4]+ 533.14652 227.5
[M+K]+ 554.07586 222.4
[M+H-H2O]+ 498.10996 208.4
[M+HCOO]- 560.11090 233.3
[M+CH3COO]- 574.12655 245.6
[M+Na-2H]- 536.08737 218.4
[M]+ 515.11215 223.7
[M]- 515.11325 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.