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

C14H14O5S — CID 23035251

IUPAC4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIInChI=1S/C14H14O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyAPCLRHPWFCQIMG-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.97
Rot. Bonds6

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

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid (PubChem CID 23035251) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
PubChem CID23035251
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIInChI=1S/C14H14O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyAPCLRHPWFCQIMG-UHFFFAOYSA-N
XLogP2.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.97
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
5,6-Dihydroxy-1-benzothiophene-2-carboxylic acid
CID 20259231
(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
Ethyl 6-methoxybenzo[b]thiophene-2-carboxylate
CID 11831419
5-Methoxy-1-benzothiophene-2-carboxylic acid
CID 3008388
Ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate
CID 45104330
Methyl 6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate
CID 44142464
(5,6-Dimethoxybenzo[b]thiophen-2-yl)(3,4,5-trimethoxyphenyl)methanone
CID 49799696

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid (CID 23035251) is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid is COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC.
What is the InChIKey of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The InChIKey is APCLRHPWFCQIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.97, 6 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-oxobutanoic acid is sourced from PubChem (CID 23035251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).