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

C21H15ClFNO2S — CID 90061526

IUPAC2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine
SMILESCOc1ccc(COc2cc(Cl)nc(-c3csc4c(F)cccc34)c2)cc1
InChIInChI=1S/C21H15ClFNO2S/c1-25-14-7-5-13(6-8-14)11-26-15-9-19(24-20(22)10-15)17-12-27-21-16(17)3-2-4-18(21)23/h2-10,12H,11H2,1H3
InChIKeyUIIDCUBRCMOVCN-UHFFFAOYSA-N
MW399.87 g/mol
LogP6.34
Rot. Bonds5

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

2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine (PubChem CID 90061526) has the molecular formula C21H15ClFNO2S and a molecular weight of 399.87 g/mol. Its IUPAC name is 2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine.

Molecular Properties

Compound Name2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine
PubChem CID90061526
Molecular FormulaC21H15ClFNO2S
Molecular Weight399.87 g/mol
Exact Mass399.05
IUPAC Name2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine
SMILESCOc1ccc(COc2cc(Cl)nc(-c3csc4c(F)cccc34)c2)cc1
InChIInChI=1S/C21H15ClFNO2S/c1-25-14-7-5-13(6-8-14)11-26-15-9-19(24-20(22)10-15)17-12-27-21-16(17)3-2-4-18(21)23/h2-10,12H,11H2,1H3
InChIKeyUIIDCUBRCMOVCN-UHFFFAOYSA-N
XLogP6.34
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl(4-chloro-7-fluoro-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 118667010
[4-Chloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89767612
[6-[(2,6-Dimethyl-3-pyridinyl)methoxy]-4-fluoro-1-benzothiophen-3-yl] acetate
CID 89767757
[4-Chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89767834
[4-Chloro-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89767868
[6-[[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89767974
2-(1-Ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine
CID 90061520
2-Bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol
CID 90061527
2-Amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol
CID 90061528
4-Chloro-2-(1-ethoxyethenyl)-6-(7-fluoro-1-benzothiophen-3-yl)pyridine
CID 90061620
6-Chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine
CID 90062044
4-Chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
CID 90062058

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine?
The IUPAC name of 2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine (CID 90061526) is 2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine.
What is the SMILES notation for 2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine?
The canonical SMILES for 2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine is COc1ccc(COc2cc(Cl)nc(-c3csc4c(F)cccc34)c2)cc1.
What is the InChIKey of 2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine?
The InChIKey is UIIDCUBRCMOVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO2S/c1-25-14-7-5-13(6-8-14)11-26-15-9-19(24-20(22)10-15)17-12-27-21-16(17)3-2-4-18(21)23/h2-10,12H,11H2,1H3.
What are the key properties of 2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine?
2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine has a molecular weight of 399.87 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]pyridine is sourced from PubChem (CID 90061526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).