5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

C14H14O5S — CID 65293419

IUPAC5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESCCOC(=O)CSCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H14O5S/c1-2-18-13(15)8-20-7-9-3-4-11-10(5-9)6-12(19-11)14(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyGWPLXPQROGAQIU-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.93
Rot. Bonds6

About 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 65293419) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
PubChem CID65293419
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESCCOC(=O)CSCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H14O5S/c1-2-18-13(15)8-20-7-9-3-4-11-10(5-9)6-12(19-11)14(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyGWPLXPQROGAQIU-UHFFFAOYSA-N
XLogP2.93
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid
CID 169480947
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate
CID 54075974
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293754
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295006
5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid
CID 79084512
5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
CID 65293801
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43618208
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103234858
5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
CID 142789197

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (CID 65293419) is 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is CCOC(=O)CSCc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is GWPLXPQROGAQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-2-18-13(15)8-20-7-9-3-4-11-10(5-9)6-12(19-11)14(16)17/h3-6H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65293419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).