2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol

C19H13F2N3O2S — CID 141207189

IUPAC2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol
SMILESOCCOc1cnc(F)cc1-c1cccc2cc(-c3ncncc3F)sc12
InChIInChI=1S/C19H13F2N3O2S/c20-14-8-22-10-24-18(14)16-6-11-2-1-3-12(19(11)27-16)13-7-17(21)23-9-15(13)26-5-4-25/h1-3,6-10,25H,4-5H2
InChIKeyVOAFLTDJGAJMGN-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.07
Rot. Bonds5

About 2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol

2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol (PubChem CID 141207189) has the molecular formula C19H13F2N3O2S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol.

Molecular Properties

Compound Name2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol
PubChem CID141207189
Molecular FormulaC19H13F2N3O2S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol
SMILESOCCOc1cnc(F)cc1-c1cccc2cc(-c3ncncc3F)sc12
InChIInChI=1S/C19H13F2N3O2S/c20-14-8-22-10-24-18(14)16-6-11-2-1-3-12(19(11)27-16)13-7-17(21)23-9-15(13)26-5-4-25/h1-3,6-10,25H,4-5H2
InChIKeyVOAFLTDJGAJMGN-UHFFFAOYSA-N
XLogP4.07
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol?
The IUPAC name of 2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol (CID 141207189) is 2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol.
What is the SMILES notation for 2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol?
The canonical SMILES for 2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol is OCCOc1cnc(F)cc1-c1cccc2cc(-c3ncncc3F)sc12.
What is the InChIKey of 2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol?
The InChIKey is VOAFLTDJGAJMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O2S/c20-14-8-22-10-24-18(14)16-6-11-2-1-3-12(19(11)27-16)13-7-17(21)23-9-15(13)26-5-4-25/h1-3,6-10,25H,4-5H2.
What are the key properties of 2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol?
2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol has a molecular weight of 385.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol is sourced from PubChem (CID 141207189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).