4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol

C16H13FO2S — CID 141409416

IUPAC4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol
SMILESCOc1c(Cc2cc3ccccc3s2)ccc(O)c1F
InChIInChI=1S/C16H13FO2S/c1-19-16-11(6-7-13(18)15(16)17)9-12-8-10-4-2-3-5-14(10)20-12/h2-8,18H,9H2,1H3
InChIKeyXPGSUTHWJXLWFB-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.35
Rot. Bonds3

About 4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol

4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol (PubChem CID 141409416) has the molecular formula C16H13FO2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol.

Molecular Properties

Compound Name4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol
PubChem CID141409416
Molecular FormulaC16H13FO2S
Molecular Weight288.34 g/mol
Exact Mass288.06
IUPAC Name4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol
SMILESCOc1c(Cc2cc3ccccc3s2)ccc(O)c1F
InChIInChI=1S/C16H13FO2S/c1-19-16-11(6-7-13(18)15(16)17)9-12-8-10-4-2-3-5-14(10)20-12/h2-8,18H,9H2,1H3
InChIKeyXPGSUTHWJXLWFB-UHFFFAOYSA-N
XLogP4.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5-fluoro-6-(fluoromethyl)oxane-3,4-diol
CID 137498497
3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 70231335
(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 146249897
2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123535377
2-(fluoromethyl)-1-benzothiophene
CID 119085404
(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 163603305
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 78321494
2-[(5-methylthiophen-2-yl)methyl]-1-benzothiophene
CID 23543361
1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 115800328
2-(ethoxymethyl)-1-benzothiophene
CID 89227680
1-benzothiophen-2-ylmethyl N-methylcarbamate
CID 23548760
2-(1-benzothiophen-2-ylmethyl)-4-chloroaniline
CID 58758653

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol?
The IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol (CID 141409416) is 4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol.
What is the SMILES notation for 4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol?
The canonical SMILES for 4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol is COc1c(Cc2cc3ccccc3s2)ccc(O)c1F.
What is the InChIKey of 4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol?
The InChIKey is XPGSUTHWJXLWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO2S/c1-19-16-11(6-7-13(18)15(16)17)9-12-8-10-4-2-3-5-14(10)20-12/h2-8,18H,9H2,1H3.
What are the key properties of 4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol?
4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol has a molecular weight of 288.34 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol is sourced from PubChem (CID 141409416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).