2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C23H23FN2O3S — CID 131691826

IUPAC2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCc3sc(COCc4ccncc4)cc3C2)cc1F
InChIInChI=1S/C23H23FN2O3S/c1-28-21-3-2-17(10-20(21)24)11-23(27)26-9-6-22-18(13-26)12-19(30-22)15-29-14-16-4-7-25-8-5-16/h2-5,7-8,10,12H,6,9,11,13-15H2,1H3
InChIKeyAGPAASARSBOFSY-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.14
Rot. Bonds7

About 2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 131691826) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID131691826
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCc3sc(COCc4ccncc4)cc3C2)cc1F
InChIInChI=1S/C23H23FN2O3S/c1-28-21-3-2-17(10-20(21)24)11-23(27)26-9-6-22-18(13-26)12-19(30-22)15-29-14-16-4-7-25-8-5-16/h2-5,7-8,10,12H,6,9,11,13-15H2,1H3
InChIKeyAGPAASARSBOFSY-UHFFFAOYSA-N
XLogP4.14
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 131691826) is 2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is COc1ccc(CC(=O)N2CCc3sc(COCc4ccncc4)cc3C2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is AGPAASARSBOFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c1-28-21-3-2-17(10-20(21)24)11-23(27)26-9-6-22-18(13-26)12-19(30-22)15-29-14-16-4-7-25-8-5-16/h2-5,7-8,10,12H,6,9,11,13-15H2,1H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 426.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 131691826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).