3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid

C13H13FO2S — CID 117195222

IUPAC3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2cc(F)ccc2s1)C(=O)O
InChIInChI=1S/C13H13FO2S/c1-13(2,12(15)16)7-10-6-8-5-9(14)3-4-11(8)17-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyQADAYJNWBYLENJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.69
Rot. Bonds3

About 3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid

3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117195222) has the molecular formula C13H13FO2S and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117195222
Molecular FormulaC13H13FO2S
Molecular Weight252.31 g/mol
Exact Mass252.06
IUPAC Name3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2cc(F)ccc2s1)C(=O)O
InChIInChI=1S/C13H13FO2S/c1-13(2,12(15)16)7-10-6-8-5-9(14)3-4-11(8)17-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyQADAYJNWBYLENJ-UHFFFAOYSA-N
XLogP3.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-fluoro-1-benzothiophen-2-yl)methanol
CID 36995594
3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117196034
3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117196829
2-(ethylsulfanylmethyl)-5-fluoro-1-benzothiophene
CID 117176433
3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid
CID 83870285
3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 117195248
5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43391508
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea
CID 60562795
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
N-(2,3-dihydroxy-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 66170627
N-(2-amino-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119627888

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid (CID 117195222) is 3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cc2cc(F)ccc2s1)C(=O)O.
What is the InChIKey of 3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is QADAYJNWBYLENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2S/c1-13(2,12(15)16)7-10-6-8-5-9(14)3-4-11(8)17-10/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 252.31 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117195222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).