2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid

C14H14O5S — CID 62274964

IUPAC2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
SMILESCCOC(=O)CSCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C14H14O5S/c1-2-18-12(15)8-20-7-11-13(14(16)17)9-5-3-4-6-10(9)19-11/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyLPTZMFHDVRCNMX-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.93
Rot. Bonds6

About 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid

2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid (PubChem CID 62274964) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
PubChem CID62274964
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
SMILESCCOC(=O)CSCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C14H14O5S/c1-2-18-12(15)8-20-7-11-13(14(16)17)9-5-3-4-6-10(9)19-11/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyLPTZMFHDVRCNMX-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

2-(2-propoxyethoxymethyl)-1-benzofuran-3-carboxylic acid
CID 63686877
2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273770
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103245339
ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate
CID 16742342
ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate
CID 930826
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
CID 107746132
2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103265358
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
CID 12522446
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 130715179

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid (CID 62274964) is 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid is CCOC(=O)CSCc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is LPTZMFHDVRCNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-2-18-12(15)8-20-7-11-13(14(16)17)9-5-3-4-6-10(9)19-11/h3-6H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid?
2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-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 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 62274964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).