4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid

C13H14O3S — CID 117379292

IUPAC4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid
SMILESCOc1c(CCCC(=O)O)ccc2sccc12
InChIInChI=1S/C13H14O3S/c1-16-13-9(3-2-4-12(14)15)5-6-11-10(13)7-8-17-11/h5-8H,2-4H2,1H3,(H,14,15)
InChIKeyJTLVMYHHMMZKIF-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.32
Rot. Bonds5

About 4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid

4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid (PubChem CID 117379292) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid
PubChem CID117379292
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid
SMILESCOc1c(CCCC(=O)O)ccc2sccc12
InChIInChI=1S/C13H14O3S/c1-16-13-9(3-2-4-12(14)15)5-6-11-10(13)7-8-17-11/h5-8H,2-4H2,1H3,(H,14,15)
InChIKeyJTLVMYHHMMZKIF-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid
CID 117415569
4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid
CID 117383557
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid
CID 117429231
4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
CID 117369147
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
4-[2,5-dimethoxy-3-(methoxymethyl)phenyl]butanoic acid
CID 117424486
5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid
CID 117370338
4-(3,4-dimethoxy-2,5-dimethylphenyl)butanoic acid
CID 117383909
N,N-diethyl-4-methoxy-1-benzothiophene-5-carboxamide
CID 10515700

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid?
The IUPAC name of 4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid (CID 117379292) is 4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid.
What is the SMILES notation for 4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid?
The canonical SMILES for 4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid is COc1c(CCCC(=O)O)ccc2sccc12.
What is the InChIKey of 4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid?
The InChIKey is JTLVMYHHMMZKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-16-13-9(3-2-4-12(14)15)5-6-11-10(13)7-8-17-11/h5-8H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid?
4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid has a molecular weight of 250.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid is sourced from PubChem (CID 117379292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).