[3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid

C15H18FO5PS — CID 170614048

IUPAC[3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid
SMILESCOc1cc2sc(C(=O)CCP(=O)(O)O)cc2c(F)c1C(C)C
InChIInChI=1S/C15H18FO5PS/c1-8(2)14-11(21-3)7-12-9(15(14)16)6-13(23-12)10(17)4-5-22(18,19)20/h6-8H,4-5H2,1-3H3,(H2,18,19,20)
InChIKeyNILXOYALEIARJG-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.92
Rot. Bonds6

About [3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid

[3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid (PubChem CID 170614048) has the molecular formula C15H18FO5PS and a molecular weight of 360.34 g/mol. Its IUPAC name is [3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid
PubChem CID170614048
Molecular FormulaC15H18FO5PS
Molecular Weight360.34 g/mol
Exact Mass360.06
IUPAC Name[3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid
SMILESCOc1cc2sc(C(=O)CCP(=O)(O)O)cc2c(F)c1C(C)C
InChIInChI=1S/C15H18FO5PS/c1-8(2)14-11(21-3)7-12-9(15(14)16)6-13(23-12)10(17)4-5-22(18,19)20/h6-8H,4-5H2,1-3H3,(H2,18,19,20)
InChIKeyNILXOYALEIARJG-UHFFFAOYSA-N
XLogP3.92
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 170447629
4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 168931957
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
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139574065
(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
1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one
CID 134416926
4-[5-[3-[[2-(cyclopropanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139547056
(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
(2S)-4-[5-(3-bromopropyl)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531780
[4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid
CID 170447573

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid?
The IUPAC name of [3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid (CID 170614048) is [3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid.
What is the SMILES notation for [3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid?
The canonical SMILES for [3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid is COc1cc2sc(C(=O)CCP(=O)(O)O)cc2c(F)c1C(C)C.
What is the InChIKey of [3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid?
The InChIKey is NILXOYALEIARJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FO5PS/c1-8(2)14-11(21-3)7-12-9(15(14)16)6-13(23-12)10(17)4-5-22(18,19)20/h6-8H,4-5H2,1-3H3,(H2,18,19,20).
What are the key properties of [3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid?
[3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid has a molecular weight of 360.34 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluoro-6-methoxy-5-propan-2-yl-1-benzothiophen-2-yl)-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 170614048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).