1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid

C16H15F3O4S — CID 166928621

IUPAC1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc2sc(C(F)(F)CC3(C(=O)O)CC3)cc2c(F)c1OC
InChIInChI=1S/C16H15F3O4S/c1-22-9-6-10-8(12(17)13(9)23-2)5-11(24-10)16(18,19)7-15(3-4-15)14(20)21/h5-6H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyYZVBXXNWUJIHKL-UHFFFAOYSA-N
MW360.35 g/mol
LogP4.40
Rot. Bonds6

About 1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid

1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 166928621) has the molecular formula C16H15F3O4S and a molecular weight of 360.35 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID166928621
Molecular FormulaC16H15F3O4S
Molecular Weight360.35 g/mol
Exact Mass360.06
IUPAC Name1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc2sc(C(F)(F)CC3(C(=O)O)CC3)cc2c(F)c1OC
InChIInChI=1S/C16H15F3O4S/c1-22-9-6-10-8(12(17)13(9)23-2)5-11(24-10)16(18,19)7-15(3-4-15)14(20)21/h5-6H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyYZVBXXNWUJIHKL-UHFFFAOYSA-N
XLogP4.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928612
4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid
CID 134395901
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765
cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid
CID 142319762
1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 94277738
(2S)-4-[4-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531576
chloro-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)methanol
CID 139573769
methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate
CID 166929000
methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate
CID 166928726
(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
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
1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid
CID 117480789

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid (CID 166928621) is 1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid is COc1cc2sc(C(F)(F)CC3(C(=O)O)CC3)cc2c(F)c1OC.
What is the InChIKey of 1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is YZVBXXNWUJIHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O4S/c1-22-9-6-10-8(12(17)13(9)23-2)5-11(24-10)16(18,19)7-15(3-4-15)14(20)21/h5-6H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid?
1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 360.35 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166928621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).