1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one

C15H17FO3S — CID 166928765

IUPAC1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
SMILESCOc1cc2sc(C(=O)CC(C)C)cc2c(F)c1OC
InChIInChI=1S/C15H17FO3S/c1-8(2)5-10(17)13-6-9-12(20-13)7-11(18-3)15(19-4)14(9)16/h6-8H,5H2,1-4H3
InChIKeyMVUUVAQQYPHZTG-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.29
Rot. Bonds5

About 1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one

1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one (PubChem CID 166928765) has the molecular formula C15H17FO3S and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
PubChem CID166928765
Molecular FormulaC15H17FO3S
Molecular Weight296.36 g/mol
Exact Mass296.09
IUPAC Name1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
SMILESCOc1cc2sc(C(=O)CC(C)C)cc2c(F)c1OC
InChIInChI=1S/C15H17FO3S/c1-8(2)5-10(17)13-6-9-12(20-13)7-11(18-3)15(19-4)14(9)16/h6-8H,5H2,1-4H3
InChIKeyMVUUVAQQYPHZTG-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139547029
(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 157166659
(2S)-4-[4-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531576
4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531714
(2S)-4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139546928
(2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139532183
methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139532164
(2S)-4-[5-[3-[[2-(cyclopropanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139547137
4-[5-[4-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]butoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 167387421
(2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 159925671
(2S)-4-[5-(3-bromopropyl)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531780
4-[5-[3-[[2-(3-carboxybutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531709

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one (CID 166928765) is 1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one is COc1cc2sc(C(=O)CC(C)C)cc2c(F)c1OC.
What is the InChIKey of 1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one?
The InChIKey is MVUUVAQQYPHZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3S/c1-8(2)5-10(17)13-6-9-12(20-13)7-11(18-3)15(19-4)14(9)16/h6-8H,5H2,1-4H3.
What are the key properties of 1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one?
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one has a molecular weight of 296.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 166928765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).