3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene

C22H17FO2S — CID 53301498

IUPAC3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3ccccc3c2-c2ccc(OC)cc2F)cc1
InChIInChI=1S/C22H17FO2S/c1-24-15-9-7-14(8-10-15)22-21(18-5-3-4-6-20(18)26-22)17-12-11-16(25-2)13-19(17)23/h3-13H,1-2H3
InChIKeyPCKUJZZQPOHSQU-UHFFFAOYSA-N
MW364.44 g/mol
LogP6.39
Rot. Bonds4

About 3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene

3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene (PubChem CID 53301498) has the molecular formula C22H17FO2S and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
PubChem CID53301498
Molecular FormulaC22H17FO2S
Molecular Weight364.44 g/mol
Exact Mass364.09
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3ccccc3c2-c2ccc(OC)cc2F)cc1
InChIInChI=1S/C22H17FO2S/c1-24-15-9-7-14(8-10-15)22-21(18-5-3-4-6-20(18)26-22)17-12-11-16(25-2)13-19(17)23/h3-13H,1-2H3
InChIKeyPCKUJZZQPOHSQU-UHFFFAOYSA-N
XLogP6.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene (CID 53301498) is 3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene is COc1ccc(-c2sc3ccccc3c2-c2ccc(OC)cc2F)cc1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene?
The InChIKey is PCKUJZZQPOHSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO2S/c1-24-15-9-7-14(8-10-15)22-21(18-5-3-4-6-20(18)26-22)17-12-11-16(25-2)13-19(17)23/h3-13H,1-2H3.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene?
3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene has a molecular weight of 364.44 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene is sourced from PubChem (CID 53301498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).