4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine

C17H13ClFNOS — CID 90061620

IUPAC4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine
SMILESC=C(OCC)c1cc(Cl)cc(-c2csc3c(F)cccc23)n1
InChIInChI=1S/C17H13ClFNOS/c1-3-21-10(2)15-7-11(18)8-16(20-15)13-9-22-17-12(13)5-4-6-14(17)19/h4-9H,2-3H2,1H3
InChIKeyNASHEMKBWPUNHJ-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.76
Rot. Bonds4

About 4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine

4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine (PubChem CID 90061620) has the molecular formula C17H13ClFNOS and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine.

Molecular Properties

Compound Name4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine
PubChem CID90061620
Molecular FormulaC17H13ClFNOS
Molecular Weight333.82 g/mol
Exact Mass333.04
IUPAC Name4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine
SMILESC=C(OCC)c1cc(Cl)cc(-c2csc3c(F)cccc23)n1
InChIInChI=1S/C17H13ClFNOS/c1-3-21-10(2)15-7-11(18)8-16(20-15)13-9-22-17-12(13)5-4-6-14(17)19/h4-9H,2-3H2,1H3
InChIKeyNASHEMKBWPUNHJ-UHFFFAOYSA-N
XLogP5.76
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.76
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 4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine?
The IUPAC name of 4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine (CID 90061620) is 4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine.
What is the SMILES notation for 4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine?
The canonical SMILES for 4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine is C=C(OCC)c1cc(Cl)cc(-c2csc3c(F)cccc23)n1.
What is the InChIKey of 4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine?
The InChIKey is NASHEMKBWPUNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNOS/c1-3-21-10(2)15-7-11(18)8-16(20-15)13-9-22-17-12(13)5-4-6-14(17)19/h4-9H,2-3H2,1H3.
What are the key properties of 4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine?
4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine has a molecular weight of 333.82 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine is sourced from PubChem (CID 90061620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).