5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene

C16H13FO2S — CID 117176407

IUPAC5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene
SMILESCOc1ccc(OCc2cc3cc(F)ccc3s2)cc1
InChIInChI=1S/C16H13FO2S/c1-18-13-3-5-14(6-4-13)19-10-15-9-11-8-12(17)2-7-16(11)20-15/h2-9H,10H2,1H3
InChIKeyLCQTWDPSZCAKLP-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.63
Rot. Bonds4

About 5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene

5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene (PubChem CID 117176407) has the molecular formula C16H13FO2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene.

Molecular Properties

Compound Name5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene
PubChem CID117176407
Molecular FormulaC16H13FO2S
Molecular Weight288.34 g/mol
Exact Mass288.06
IUPAC Name5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene
SMILESCOc1ccc(OCc2cc3cc(F)ccc3s2)cc1
InChIInChI=1S/C16H13FO2S/c1-18-13-3-5-14(6-4-13)19-10-15-9-11-8-12(17)2-7-16(11)20-15/h2-9H,10H2,1H3
InChIKeyLCQTWDPSZCAKLP-UHFFFAOYSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene?
The IUPAC name of 5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene (CID 117176407) is 5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene.
What is the SMILES notation for 5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene?
The canonical SMILES for 5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene is COc1ccc(OCc2cc3cc(F)ccc3s2)cc1.
What is the InChIKey of 5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene?
The InChIKey is LCQTWDPSZCAKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO2S/c1-18-13-3-5-14(6-4-13)19-10-15-9-11-8-12(17)2-7-16(11)20-15/h2-9H,10H2,1H3.
What are the key properties of 5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene?
5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene has a molecular weight of 288.34 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-methoxyphenoxy)methyl]-1-benzothiophene is sourced from PubChem (CID 117176407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).