3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene

C22H17FO3S — CID 90111334

IUPAC3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene
SMILESCOc1ccc(Oc2sc3cc(OC)ccc3c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FO3S/c1-24-16-7-9-17(10-8-16)26-22-21(14-3-5-15(23)6-4-14)19-12-11-18(25-2)13-20(19)27-22/h3-13H,1-2H3
InChIKeyNOCOWVKNZNKADJ-UHFFFAOYSA-N
MW380.44 g/mol
LogP6.52
Rot. Bonds5

About 3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene

3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene (PubChem CID 90111334) has the molecular formula C22H17FO3S and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene
PubChem CID90111334
Molecular FormulaC22H17FO3S
Molecular Weight380.44 g/mol
Exact Mass380.09
IUPAC Name3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene
SMILESCOc1ccc(Oc2sc3cc(OC)ccc3c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FO3S/c1-24-16-7-9-17(10-8-16)26-22-21(14-3-5-15(23)6-4-14)19-12-11-18(25-2)13-20(19)27-22/h3-13H,1-2H3
InChIKeyNOCOWVKNZNKADJ-UHFFFAOYSA-N
XLogP6.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(4-fluorophenyl)-6-methoxy-1-benzothiophen-2-yl]oxy]phenol
CID 74222431
2-(3,4-difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
CID 127042930
2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene
CID 59012324
[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
CID 142407796
6-methoxy-2-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzothiophene
CID 10741585
6-methoxy-2,3-diphenyl-1-benzothiophene
CID 13013583
2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 126549760
3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 86730652
3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 11326918
3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 1033915
10-(2,4-difluorophenyl)-2,3,6-trifluoro-9-(4-methoxyphenyl)anthracene
CID 88877602
2-(4-fluorophenyl)-7-methoxychromene-4-thione
CID 46232007

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene?
The IUPAC name of 3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene (CID 90111334) is 3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene.
What is the SMILES notation for 3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene?
The canonical SMILES for 3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene is COc1ccc(Oc2sc3cc(OC)ccc3c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene?
The InChIKey is NOCOWVKNZNKADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO3S/c1-24-16-7-9-17(10-8-16)26-22-21(14-3-5-15(23)6-4-14)19-12-11-18(25-2)13-20(19)27-22/h3-13H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene?
3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene has a molecular weight of 380.44 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene is sourced from PubChem (CID 90111334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).