4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid

C16H18O5S — CID 134391923

IUPAC4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(=O)O
InChIInChI=1S/C16H18O5S/c1-4-9(16(18)19)5-11(17)15-7-10-6-12(20-2)13(21-3)8-14(10)22-15/h6-9H,4-5H2,1-3H3,(H,18,19)
InChIKeyVPHHUVIRYZNBJR-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.60
Rot. Bonds7

About 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid (PubChem CID 134391923) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid
PubChem CID134391923
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(=O)O
InChIInChI=1S/C16H18O5S/c1-4-9(16(18)19)5-11(17)15-7-10-6-12(20-2)13(21-3)8-14(10)22-15/h6-9H,4-5H2,1-3H3,(H,18,19)
InChIKeyVPHHUVIRYZNBJR-UHFFFAOYSA-N
XLogP3.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.60
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
(2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanylidene-butanoic acid
CID 164946677
(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

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid?
The IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid (CID 134391923) is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid is CCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(=O)O.
What is the InChIKey of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid?
The InChIKey is VPHHUVIRYZNBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5S/c1-4-9(16(18)19)5-11(17)15-7-10-6-12(20-2)13(21-3)8-14(10)22-15/h6-9H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid?
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-ethyl-4-oxobutanoic acid has a molecular weight of 322.38 g/mol, XLogP of 3.60, 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)-2-ethyl-4-oxobutanoic acid is sourced from PubChem (CID 134391923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).