4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C18H20BrFO5S — CID 139531714

IUPAC4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CC(C)C(=O)O)cc2c(F)c1OCCC(C)Br
InChIInChI=1S/C18H20BrFO5S/c1-9(18(22)23)6-12(21)15-7-11-14(26-15)8-13(24-3)17(16(11)20)25-5-4-10(2)19/h7-10H,4-6H2,1-3H3,(H,22,23)
InChIKeyIRNWUBLAWRVDIT-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.89
Rot. Bonds9

About 4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 139531714) has the molecular formula C18H20BrFO5S and a molecular weight of 447.32 g/mol. Its IUPAC name is 4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID139531714
Molecular FormulaC18H20BrFO5S
Molecular Weight447.32 g/mol
Exact Mass446.02
IUPAC Name4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CC(C)C(=O)O)cc2c(F)c1OCCC(C)Br
InChIInChI=1S/C18H20BrFO5S/c1-9(18(22)23)6-12(21)15-7-11-14(26-15)8-13(24-3)17(16(11)20)25-5-4-10(2)19/h7-10H,4-6H2,1-3H3,(H,22,23)
InChIKeyIRNWUBLAWRVDIT-UHFFFAOYSA-N
XLogP4.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[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
(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-[[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-[[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-[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
4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139532059
methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139532164
4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139532089
(2S)-4-[4-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531576
(2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531786

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 139531714) is 4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)CC(C)C(=O)O)cc2c(F)c1OCCC(C)Br.
What is the InChIKey of 4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is IRNWUBLAWRVDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO5S/c1-9(18(22)23)6-12(21)15-7-11-14(26-15)8-13(24-3)17(16(11)20)25-5-4-10(2)19/h7-10H,4-6H2,1-3H3,(H,22,23).
What are the key properties of 4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 447.32 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139531714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).