4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid

C17H20O5S — CID 134391925

IUPAC4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOc1cc2cc(C(=O)CC(C(=O)O)C(C)C)sc2cc1OC
InChIInChI=1S/C17H20O5S/c1-9(2)11(17(19)20)7-12(18)16-6-10-5-13(21-3)14(22-4)8-15(10)23-16/h5-6,8-9,11H,7H2,1-4H3,(H,19,20)
InChIKeySWOLFKZPNMUGBD-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.85
Rot. Bonds7

About 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 134391925) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID134391925
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOc1cc2cc(C(=O)CC(C(=O)O)C(C)C)sc2cc1OC
InChIInChI=1S/C17H20O5S/c1-9(2)11(17(19)20)7-12(18)16-6-10-5-13(21-3)14(22-4)8-15(10)23-16/h5-6,8-9,11H,7H2,1-4H3,(H,19,20)
InChIKeySWOLFKZPNMUGBD-UHFFFAOYSA-N
XLogP3.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391948
Tibenelast
CID 59913
4-(5,6-Dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 23035251
(5-(4-Hydroxy-3-methoxyphenyl)thiophen-2-yl)(3-hydroxyphenyl)methanone
CID 49840198
US10730849, Example 51
CID 134392019
cis-(1S,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
CID 134392022
4-[5-[3-[[2-(3-Carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 139532177
5-Methoxy-1-benzothiophene-2-carboxylic acid
CID 3008388
Ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate
CID 45104330
Acetic acid [4-(3,4-dimethoxyphenyl)-7-keto-6-methylene-4,5-dihydrobenzothiophen-5-yl]methyl ester
CID 24202844
Methyl 6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate
CID 44142464
(5-Methoxy-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 49798934

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid (CID 134391925) is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid is COc1cc2cc(C(=O)CC(C(=O)O)C(C)C)sc2cc1OC.
What is the InChIKey of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is SWOLFKZPNMUGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-9(2)11(17(19)20)7-12(18)16-6-10-5-13(21-3)14(22-4)8-15(10)23-16/h5-6,8-9,11H,7H2,1-4H3,(H,19,20).
What are the key properties of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid?
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 336.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 134391925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).