7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine

C24H22FN3OS — CID 70847058

IUPAC7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine
SMILESCc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5)cn4)sc23)c(F)c1
InChIInChI=1S/C24H22FN3OS/c1-16-4-7-21(18(25)12-16)29-22-8-9-26-20-13-23(30-24(20)22)19-6-5-17(14-27-19)15-28-10-2-3-11-28/h4-9,12-14H,2-3,10-11,15H2,1H3
InChIKeyCVQUFIQFUSEMHE-UHFFFAOYSA-N
MW419.53 g/mol
LogP6.19
Rot. Bonds5

About 7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine

7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine (PubChem CID 70847058) has the molecular formula C24H22FN3OS and a molecular weight of 419.53 g/mol. Its IUPAC name is 7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine.

Molecular Properties

Compound Name7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine
PubChem CID70847058
Molecular FormulaC24H22FN3OS
Molecular Weight419.53 g/mol
Exact Mass419.15
IUPAC Name7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine
SMILESCc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5)cn4)sc23)c(F)c1
InChIInChI=1S/C24H22FN3OS/c1-16-4-7-21(18(25)12-16)29-22-8-9-26-20-13-23(30-24(20)22)19-6-5-17(14-27-19)15-28-10-2-3-11-28/h4-9,12-14H,2-3,10-11,15H2,1H3
InChIKeyCVQUFIQFUSEMHE-UHFFFAOYSA-N
XLogP6.19
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine?
The IUPAC name of 7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine (CID 70847058) is 7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine.
What is the SMILES notation for 7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine?
The canonical SMILES for 7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine is Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5)cn4)sc23)c(F)c1.
What is the InChIKey of 7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine?
The InChIKey is CVQUFIQFUSEMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3OS/c1-16-4-7-21(18(25)12-16)29-22-8-9-26-20-13-23(30-24(20)22)19-6-5-17(14-27-19)15-28-10-2-3-11-28/h4-9,12-14H,2-3,10-11,15H2,1H3.
What are the key properties of 7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine?
7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine has a molecular weight of 419.53 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-4-methylphenoxy)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridine is sourced from PubChem (CID 70847058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).