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

C15H16O5S — CID 134416838

IUPAC4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2c(C)c1OC
InChIInChI=1S/C15H16O5S/c1-8-9-6-13(10(16)4-5-14(17)18)21-12(9)7-11(19-2)15(8)20-3/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyUJOCXOCWHGUVGD-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.27
Rot. Bonds6

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

4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid (PubChem CID 134416838) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
PubChem CID134416838
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Name4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2c(C)c1OC
InChIInChI=1S/C15H16O5S/c1-8-9-6-13(10(16)4-5-14(17)18)21-12(9)7-11(19-2)15(8)20-3/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyUJOCXOCWHGUVGD-UHFFFAOYSA-N
XLogP3.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one
CID 134416926
4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134417105
4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 168931957
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
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139574065
4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134391962
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 170447629
4-[5-[3-[[2-(cyclopropanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139547056
4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531783
4-[5-[5-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 158368009
4-[5-(3-aminopropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 155676037
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid (CID 134416838) is 4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2c(C)c1OC.
What is the InChIKey of 4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The InChIKey is UJOCXOCWHGUVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-8-9-6-13(10(16)4-5-14(17)18)21-12(9)7-11(19-2)15(8)20-3/h6-7H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid?
4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid has a molecular weight of 308.36 g/mol, XLogP of 3.27, 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-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 134416838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).