3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid

C12H12O5S — CID 117120915

IUPAC3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)=CS2(=O)=O
InChIInChI=1S/C12H12O5S/c1-17-9-3-4-11-10(6-9)8(2-5-12(13)14)7-18(11,15)16/h3-4,6-7H,2,5H2,1H3,(H,13,14)
InChIKeyWFWGEGWNEOSTRI-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.69
Rot. Bonds4

About 3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid

3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid (PubChem CID 117120915) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid
PubChem CID117120915
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Name3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)=CS2(=O)=O
InChIInChI=1S/C12H12O5S/c1-17-9-3-4-11-10(6-9)8(2-5-12(13)14)7-18(11,15)16/h3-4,6-7H,2,5H2,1H3,(H,13,14)
InChIKeyWFWGEGWNEOSTRI-UHFFFAOYSA-N
XLogP1.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
CID 117195650
2-(6-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117122044
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 84806000
3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid
CID 117319605
3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170661
3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
CID 117031888
3-(5-methoxy-1H-indol-2-yl)propanoic acid
CID 18987712
3-(5-methoxy-1-benzofuran-2-yl)propanoic acid
CID 28909756
3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
CID 118813661
3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 17376509
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid (CID 117120915) is 3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid is COc1ccc2c(c1)C(CCC(=O)O)=CS2(=O)=O.
What is the InChIKey of 3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid?
The InChIKey is WFWGEGWNEOSTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S/c1-17-9-3-4-11-10(6-9)8(2-5-12(13)14)7-18(11,15)16/h3-4,6-7H,2,5H2,1H3,(H,13,14).
What are the key properties of 3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid?
3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid is sourced from PubChem (CID 117120915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).