1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one

C21H19FO3S — CID 69112656

IUPAC1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1c(C(=O)c2ccc(F)cc2)sc2ccccc12
InChIInChI=1S/C21H19FO3S/c1-21(2,3)17(23)12-25-19-15-6-4-5-7-16(15)26-20(19)18(24)13-8-10-14(22)11-9-13/h4-11H,12H2,1-3H3
InChIKeyUTEZLFAVYLBRIZ-UHFFFAOYSA-N
MW370.44 g/mol
LogP5.27
Rot. Bonds5

About 1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one

1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one (PubChem CID 69112656) has the molecular formula C21H19FO3S and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one
PubChem CID69112656
Molecular FormulaC21H19FO3S
Molecular Weight370.44 g/mol
Exact Mass370.10
IUPAC Name1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1c(C(=O)c2ccc(F)cc2)sc2ccccc12
InChIInChI=1S/C21H19FO3S/c1-21(2,3)17(23)12-25-19-15-6-4-5-7-16(15)26-20(19)18(24)13-8-10-14(22)11-9-13/h4-11H,12H2,1-3H3
InChIKeyUTEZLFAVYLBRIZ-UHFFFAOYSA-N
XLogP5.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate
CID 69121392
4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile
CID 11155079
4-[3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carbonyl]benzonitrile
CID 11476105
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile
CID 11351535
4-[3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carbonyl]benzonitrile
CID 11373984
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide
CID 25487534
(4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone
CID 153334496
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342
1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one
CID 62784864
N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9091776
methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate
CID 12608406

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one (CID 69112656) is 1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COc1c(C(=O)c2ccc(F)cc2)sc2ccccc12.
What is the InChIKey of 1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one?
The InChIKey is UTEZLFAVYLBRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO3S/c1-21(2,3)17(23)12-25-19-15-6-4-5-7-16(15)26-20(19)18(24)13-8-10-14(22)11-9-13/h4-11H,12H2,1-3H3.
What are the key properties of 1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one?
1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one has a molecular weight of 370.44 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 69112656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).