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

C24H21ClFNO4S — CID 90062044

IUPAC6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine
SMILESCOCOCc1sc2c(F)cccc2c1-c1nc(Cl)ccc1OCc1ccc(OC)cc1
InChIInChI=1S/C24H21ClFNO4S/c1-28-14-30-13-20-22(17-4-3-5-18(26)24(17)32-20)23-19(10-11-21(25)27-23)31-12-15-6-8-16(29-2)9-7-15/h3-11H,12-14H2,1-2H3
InChIKeyZVUSGIMOOSFIPA-UHFFFAOYSA-N
MW473.95 g/mol
LogP6.46
Rot. Bonds9

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

6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine (PubChem CID 90062044) has the molecular formula C24H21ClFNO4S and a molecular weight of 473.95 g/mol. Its IUPAC name is 6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine.

Molecular Properties

Compound Name6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine
PubChem CID90062044
Molecular FormulaC24H21ClFNO4S
Molecular Weight473.95 g/mol
Exact Mass473.09
IUPAC Name6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine
SMILESCOCOCc1sc2c(F)cccc2c1-c1nc(Cl)ccc1OCc1ccc(OC)cc1
InChIInChI=1S/C24H21ClFNO4S/c1-28-14-30-13-20-22(17-4-3-5-18(26)24(17)32-20)23-19(10-11-21(25)27-23)31-12-15-6-8-16(29-2)9-7-15/h3-11H,12-14H2,1-2H3
InChIKeyZVUSGIMOOSFIPA-UHFFFAOYSA-N
XLogP6.46
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.95
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine?
The IUPAC name of 6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine (CID 90062044) is 6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine.
What is the SMILES notation for 6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine?
The canonical SMILES for 6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine is COCOCc1sc2c(F)cccc2c1-c1nc(Cl)ccc1OCc1ccc(OC)cc1.
What is the InChIKey of 6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine?
The InChIKey is ZVUSGIMOOSFIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO4S/c1-28-14-30-13-20-22(17-4-3-5-18(26)24(17)32-20)23-19(10-11-21(25)27-23)31-12-15-6-8-16(29-2)9-7-15/h3-11H,12-14H2,1-2H3.
What are the key properties of 6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine?
6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine has a molecular weight of 473.95 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[7-fluoro-2-(methoxymethoxymethyl)-1-benzothiophen-3-yl]-3-[(4-methoxyphenyl)methoxy]pyridine is sourced from PubChem (CID 90062044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).