4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid

C14H13BrO4S — CID 139531795

IUPAC4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CC(C)C(=O)O)sc2cc1Br
InChIInChI=1S/C14H13BrO4S/c1-7(14(17)18)3-10(16)13-5-8-4-11(19-2)9(15)6-12(8)20-13/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyXSPQEYIGQJBPAN-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.97
Rot. Bonds5

About 4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid

4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 139531795) has the molecular formula C14H13BrO4S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
PubChem CID139531795
Molecular FormulaC14H13BrO4S
Molecular Weight357.23 g/mol
Exact Mass355.97
IUPAC Name4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CC(C)C(=O)O)sc2cc1Br
InChIInChI=1S/C14H13BrO4S/c1-7(14(17)18)3-10(16)13-5-8-4-11(19-2)9(15)6-12(8)20-13/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyXSPQEYIGQJBPAN-UHFFFAOYSA-N
XLogP3.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391994
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane
CID 159895863
(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158569982
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
(2S)-4-[6-(6-bromohexoxy)-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531487
(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531881
sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
CID 161001218
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531665
4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531667
(2S)-4-[6-methoxy-5-[4-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]butyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158886723
(2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 175370612
4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134391962

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid (CID 139531795) is 4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid is COc1cc2cc(C(=O)CC(C)C(=O)O)sc2cc1Br.
What is the InChIKey of 4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is XSPQEYIGQJBPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4S/c1-7(14(17)18)3-10(16)13-5-8-4-11(19-2)9(15)6-12(8)20-13/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 357.23 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139531795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).