3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid

C24H22F3N3O3S — CID 89438802

IUPAC3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid
SMILESCCNCc1ccc(-c2cc3nccc(Nc4cccc(O)c4)c3s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3OS.C2HF3O2/c1-2-23-14-15-6-8-16(9-7-15)21-13-20-22(27-21)19(10-11-24-20)25-17-4-3-5-18(26)12-17;3-2(4,5)1(6)7/h3-13,23,26H,2,14H2,1H3,(H,24,25);(H,6,7)
InChIKeyDZMJHIHXCFMFGN-UHFFFAOYSA-N
MW489.52 g/mol
LogP6.16
Rot. Bonds6

About 3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid

3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid (PubChem CID 89438802) has the molecular formula C24H22F3N3O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is 3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid
PubChem CID89438802
Molecular FormulaC24H22F3N3O3S
Molecular Weight489.52 g/mol
Exact Mass489.13
IUPAC Name3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid
SMILESCCNCc1ccc(-c2cc3nccc(Nc4cccc(O)c4)c3s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3OS.C2HF3O2/c1-2-23-14-15-6-8-16(9-7-15)21-13-20-22(27-21)19(10-11-24-20)25-17-4-3-5-18(26)12-17;3-2(4,5)1(6)7/h3-13,23,26H,2,14H2,1H3,(H,24,25);(H,6,7)
InChIKeyDZMJHIHXCFMFGN-UHFFFAOYSA-N
XLogP6.16
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid (CID 89438802) is 3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid is CCNCc1ccc(-c2cc3nccc(Nc4cccc(O)c4)c3s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is DZMJHIHXCFMFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS.C2HF3O2/c1-2-23-14-15-6-8-16(9-7-15)21-13-20-22(27-21)19(10-11-24-20)25-17-4-3-5-18(26)12-17;3-2(4,5)1(6)7/h3-13,23,26H,2,14H2,1H3,(H,24,25);(H,6,7).
What are the key properties of 3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid?
3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 489.52 g/mol, XLogP of 6.16, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(ethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89438802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).