2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine

C25H22FNO3S — CID 90061520

IUPAC2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine
SMILESC=C(OCC)c1cc(OCc2ccc(OC)cc2)cc(-c2csc3c(F)cccc23)n1
InChIInChI=1S/C25H22FNO3S/c1-4-29-16(2)23-12-19(30-14-17-8-10-18(28-3)11-9-17)13-24(27-23)21-15-31-25-20(21)6-5-7-22(25)26/h5-13,15H,2,4,14H2,1,3H3
InChIKeyCBWIJSOZWPPRIW-UHFFFAOYSA-N
MW435.52 g/mol
LogP6.70
Rot. Bonds8

About 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine

2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine (PubChem CID 90061520) has the molecular formula C25H22FNO3S and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine.

Molecular Properties

Compound Name2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine
PubChem CID90061520
Molecular FormulaC25H22FNO3S
Molecular Weight435.52 g/mol
Exact Mass435.13
IUPAC Name2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine
SMILESC=C(OCC)c1cc(OCc2ccc(OC)cc2)cc(-c2csc3c(F)cccc23)n1
InChIInChI=1S/C25H22FNO3S/c1-4-29-16(2)23-12-19(30-14-17-8-10-18(28-3)11-9-17)13-24(27-23)21-15-31-25-20(21)6-5-7-22(25)26/h5-13,15H,2,4,14H2,1,3H3
InChIKeyCBWIJSOZWPPRIW-UHFFFAOYSA-N
XLogP6.70
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-Phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate
CID 23340398
(6-Phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate
CID 70595669
[6-[[6-Methyl-2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89767365
[6-[(2,6-Dimethyl-3-pyridinyl)methoxy]-4-fluoro-1-benzothiophen-3-yl] acetate
CID 89767757
[6-[[2-Methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89767858
[4-Fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89767877
[7-Fluoro-4-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89767928
[2-Ethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89768302
3-[[3-(2-Methoxyprop-2-enyl)-4-methyl-1-benzothiophen-6-yl]oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine
CID 89775288
2-Amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]ethanol
CID 90043086
2-Amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]ethanol
CID 90044206
2-(1-Ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-ylpyridine
CID 90061477

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine?
The IUPAC name of 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine (CID 90061520) is 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine.
What is the SMILES notation for 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine?
The canonical SMILES for 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine is C=C(OCC)c1cc(OCc2ccc(OC)cc2)cc(-c2csc3c(F)cccc23)n1.
What is the InChIKey of 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine?
The InChIKey is CBWIJSOZWPPRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3S/c1-4-29-16(2)23-12-19(30-14-17-8-10-18(28-3)11-9-17)13-24(27-23)21-15-31-25-20(21)6-5-7-22(25)26/h5-13,15H,2,4,14H2,1,3H3.
What are the key properties of 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine?
2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine has a molecular weight of 435.52 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine is sourced from PubChem (CID 90061520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).