3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid

C13H14O3S — CID 115004521

IUPAC3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid
SMILESCOc1ccc2sc(C(C)CC(=O)O)cc2c1
InChIInChI=1S/C13H14O3S/c1-8(5-13(14)15)12-7-9-6-10(16-2)3-4-11(9)17-12/h3-4,6-8H,5H2,1-2H3,(H,14,15)
InChIKeyFCDOWSVNARUZOI-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.49
Rot. Bonds4

About 3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid

3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid (PubChem CID 115004521) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid
PubChem CID115004521
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid
SMILESCOc1ccc2sc(C(C)CC(=O)O)cc2c1
InChIInChI=1S/C13H14O3S/c1-8(5-13(14)15)12-7-9-6-10(16-2)3-4-11(9)17-12/h3-4,6-8H,5H2,1-2H3,(H,14,15)
InChIKeyFCDOWSVNARUZOI-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid
CID 166263775
4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 116926814
2,5-dimethoxy-1-benzothiophene
CID 69101358
(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
CID 102424617
4-(6-methoxynaphthalen-2-yl)pentanoic acid
CID 113306207
4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid
CID 177255800
2-bromo-5-methoxy-1-benzothiophene
CID 74891301
5-methoxy-2-[(5-methoxy-1-benzothiophen-2-yl)sulfinyl]-1-benzothiophene
CID 170556365
(5-methoxy-1-benzothiophen-2-yl)methanamine
CID 82605307
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
4-(4-methoxyphenoxy)-3-methylbutanoic acid
CID 112508051
[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate
CID 15295596

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid?
The IUPAC name of 3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid (CID 115004521) is 3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid.
What is the SMILES notation for 3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid?
The canonical SMILES for 3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid is COc1ccc2sc(C(C)CC(=O)O)cc2c1.
What is the InChIKey of 3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid?
The InChIKey is FCDOWSVNARUZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-8(5-13(14)15)12-7-9-6-10(16-2)3-4-11(9)17-12/h3-4,6-8H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid?
3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid has a molecular weight of 250.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid is sourced from PubChem (CID 115004521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).