methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate

C20H24BrFO5S — CID 139532164

IUPACmethyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
SMILESCOC(=O)C(C)CC(=O)c1cc2c(F)c(OCCCCCBr)c(OC)cc2s1
InChIInChI=1S/C20H24BrFO5S/c1-12(20(24)26-3)9-14(23)17-10-13-16(28-17)11-15(25-2)19(18(13)22)27-8-6-4-5-7-21/h10-12H,4-9H2,1-3H3
InChIKeyWQQRNOQJTHERMF-UHFFFAOYSA-N
MW475.38 g/mol
LogP5.37
Rot. Bonds11

About methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate

methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate (PubChem CID 139532164) has the molecular formula C20H24BrFO5S and a molecular weight of 475.38 g/mol. Its IUPAC name is methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
PubChem CID139532164
Molecular FormulaC20H24BrFO5S
Molecular Weight475.38 g/mol
Exact Mass474.05
IUPAC Namemethyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
SMILESCOC(=O)C(C)CC(=O)c1cc2c(F)c(OCCCCCBr)c(OC)cc2s1
InChIInChI=1S/C20H24BrFO5S/c1-12(20(24)26-3)9-14(23)17-10-13-16(28-17)11-15(25-2)19(18(13)22)27-8-6-4-5-7-21/h10-12H,4-9H2,1-3H3
InChIKeyWQQRNOQJTHERMF-UHFFFAOYSA-N
XLogP5.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate with MolForge

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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
4-[5-(3-bromobutoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531714
tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139531521
(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
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
(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
(2S)-4-[5-(3-bromopropyl)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531780
(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
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate (CID 139532164) is methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate is COC(=O)C(C)CC(=O)c1cc2c(F)c(OCCCCCBr)c(OC)cc2s1.
What is the InChIKey of methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The InChIKey is WQQRNOQJTHERMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFO5S/c1-12(20(24)26-3)9-14(23)17-10-13-16(28-17)11-15(25-2)19(18(13)22)27-8-6-4-5-7-21/h10-12H,4-9H2,1-3H3.
What are the key properties of methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate has a molecular weight of 475.38 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 139532164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).