1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one

C14H15FOS — CID 107891211

IUPAC1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C14H15FOS/c1-3-4-9(2)14(16)13-8-10-7-11(15)5-6-12(10)17-13/h5-9H,3-4H2,1-2H3
InChIKeyCHGBRHYWTSYBTP-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.66
Rot. Bonds4

About 1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one

1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one (PubChem CID 107891211) has the molecular formula C14H15FOS and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one
PubChem CID107891211
Molecular FormulaC14H15FOS
Molecular Weight250.34 g/mol
Exact Mass250.08
IUPAC Name1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C14H15FOS/c1-3-4-9(2)14(16)13-8-10-7-11(15)5-6-12(10)17-13/h5-9H,3-4H2,1-2H3
InChIKeyCHGBRHYWTSYBTP-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 107564702
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46815655
1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one
CID 115788013
4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80539107
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
5-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43391475
5-fluoro-N-[2-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 120830486
1-(5-fluoro-1-benzothiophen-2-yl)but-3-yn-1-one
CID 105076300
2-methyl-1-(2,4,6-trifluorophenyl)pentan-1-one
CID 43160551
(2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695280
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 43029439
5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110082

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one (CID 107891211) is 1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one is CCCC(C)C(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one?
The InChIKey is CHGBRHYWTSYBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FOS/c1-3-4-9(2)14(16)13-8-10-7-11(15)5-6-12(10)17-13/h5-9H,3-4H2,1-2H3.
What are the key properties of 1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one?
1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one has a molecular weight of 250.34 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one is sourced from PubChem (CID 107891211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).