2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine

C20H20FNOS — CID 90061477

IUPAC2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine
SMILESC=C(OCC)c1cc(C(C)C)cc(-c2csc3c(F)cccc23)n1
InChIInChI=1S/C20H20FNOS/c1-5-23-13(4)18-9-14(12(2)3)10-19(22-18)16-11-24-20-15(16)7-6-8-17(20)21/h6-12H,4-5H2,1-3H3
InChIKeyYOISDJYJDLXDCT-UHFFFAOYSA-N
MW341.45 g/mol
LogP6.23
Rot. Bonds5

About 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine

2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine (PubChem CID 90061477) has the molecular formula C20H20FNOS and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine.

Molecular Properties

Compound Name2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine
PubChem CID90061477
Molecular FormulaC20H20FNOS
Molecular Weight341.45 g/mol
Exact Mass341.12
IUPAC Name2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine
SMILESC=C(OCC)c1cc(C(C)C)cc(-c2csc3c(F)cccc23)n1
InChIInChI=1S/C20H20FNOS/c1-5-23-13(4)18-9-14(12(2)3)10-19(22-18)16-11-24-20-15(16)7-6-8-17(20)21/h6-12H,4-5H2,1-3H3
InChIKeyYOISDJYJDLXDCT-UHFFFAOYSA-N
XLogP6.23
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine?
The IUPAC name of 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine (CID 90061477) is 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine.
What is the SMILES notation for 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine?
The canonical SMILES for 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine is C=C(OCC)c1cc(C(C)C)cc(-c2csc3c(F)cccc23)n1.
What is the InChIKey of 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine?
The InChIKey is YOISDJYJDLXDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNOS/c1-5-23-13(4)18-9-14(12(2)3)10-19(22-18)16-11-24-20-15(16)7-6-8-17(20)21/h6-12H,4-5H2,1-3H3.
What are the key properties of 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine?
2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine has a molecular weight of 341.45 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine is sourced from PubChem (CID 90061477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).