3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline

C27H28FN3O2S — CID 123876146

IUPAC3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline
SMILESNc1ccc(Oc2ccnc3cc(-c4ccc(CCCCC5CCOCC5)cn4)sc23)c(F)c1
InChIInChI=1S/C27H28FN3O2S/c28-21-15-20(29)6-8-24(21)33-25-9-12-30-23-16-26(34-27(23)25)22-7-5-19(17-31-22)4-2-1-3-18-10-13-32-14-11-18/h5-9,12,15-18H,1-4,10-11,13-14,29H2
InChIKeyGFHSXQIDCREAIE-UHFFFAOYSA-N
MW477.61 g/mol
LogP7.01
Rot. Bonds8

About 3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline

3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline (PubChem CID 123876146) has the molecular formula C27H28FN3O2S and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline.

Molecular Properties

Compound Name3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline
PubChem CID123876146
Molecular FormulaC27H28FN3O2S
Molecular Weight477.61 g/mol
Exact Mass477.19
IUPAC Name3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline
SMILESNc1ccc(Oc2ccnc3cc(-c4ccc(CCCCC5CCOCC5)cn4)sc23)c(F)c1
InChIInChI=1S/C27H28FN3O2S/c28-21-15-20(29)6-8-24(21)33-25-9-12-30-23-16-26(34-27(23)25)22-7-5-19(17-31-22)4-2-1-3-18-10-13-32-14-11-18/h5-9,12,15-18H,1-4,10-11,13-14,29H2
InChIKeyGFHSXQIDCREAIE-UHFFFAOYSA-N
XLogP7.01
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline?
The IUPAC name of 3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline (CID 123876146) is 3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline.
What is the SMILES notation for 3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline?
The canonical SMILES for 3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline is Nc1ccc(Oc2ccnc3cc(-c4ccc(CCCCC5CCOCC5)cn4)sc23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline?
The InChIKey is GFHSXQIDCREAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2S/c28-21-15-20(29)6-8-24(21)33-25-9-12-30-23-16-26(34-27(23)25)22-7-5-19(17-31-22)4-2-1-3-18-10-13-32-14-11-18/h5-9,12,15-18H,1-4,10-11,13-14,29H2.
What are the key properties of 3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline?
3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline has a molecular weight of 477.61 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[5-[4-(oxan-4-yl)butyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyaniline is sourced from PubChem (CID 123876146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).