3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid

C12H12O3S — CID 117119346

IUPAC3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid
SMILESCOc1cccc2scc(CCC(=O)O)c12
InChIInChI=1S/C12H12O3S/c1-15-9-3-2-4-10-12(9)8(7-16-10)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyYFOVXWMJVBXZCB-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.93
Rot. Bonds4

About 3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid

3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid (PubChem CID 117119346) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid
PubChem CID117119346
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid
SMILESCOc1cccc2scc(CCC(=O)O)c12
InChIInChI=1S/C12H12O3S/c1-15-9-3-2-4-10-12(9)8(7-16-10)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyYFOVXWMJVBXZCB-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[2-(fluoromethyl)-6-methoxyphenyl]propanoic acid
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(4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate
CID 23103565
3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid
CID 68521040
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
3-(4-ethyl-2-methoxyphenyl)propanoic acid
CID 91883544
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
3-(6-methyl-1-benzothiophen-3-yl)propanoic acid
CID 57310358

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid?
The IUPAC name of 3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid (CID 117119346) is 3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid?
The canonical SMILES for 3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid is COc1cccc2scc(CCC(=O)O)c12.
What is the InChIKey of 3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid?
The InChIKey is YFOVXWMJVBXZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-15-9-3-2-4-10-12(9)8(7-16-10)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14).
What are the key properties of 3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid?
3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid has a molecular weight of 236.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid is sourced from PubChem (CID 117119346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).