5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid

C16H14O4S — CID 65293795

IUPAC5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(COCCc3cccs3)ccc2o1
InChIInChI=1S/C16H14O4S/c17-16(18)15-9-12-8-11(3-4-14(12)20-15)10-19-6-5-13-2-1-7-21-13/h1-4,7-9H,5-6,10H2,(H,17,18)
InChIKeyDBXVXACLJOSLGE-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.95
Rot. Bonds6

About 5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid

5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 65293795) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid
PubChem CID65293795
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(COCCc3cccs3)ccc2o1
InChIInChI=1S/C16H14O4S/c17-16(18)15-9-12-8-11(3-4-14(12)20-15)10-19-6-5-13-2-1-7-21-13/h1-4,7-9H,5-6,10H2,(H,17,18)
InChIKeyDBXVXACLJOSLGE-UHFFFAOYSA-N
XLogP3.95
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
2-fluoro-5-(2-thiophen-2-ylethoxymethyl)benzoic acid
CID 107881207
5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 106199383
2-[2-[(4-fluorophenyl)methoxy]ethyl]thiophene
CID 19099065
5-(2-thiophen-2-ylethoxymethyl)furan-3-carboxylic acid
CID 62268855
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
2-(2-thiophen-2-ylethoxy)acetohydrazide
CID 63571119
2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
CID 113335363
5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid
CID 66277778
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
CID 142789197
3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid
CID 76974991

Frequently Asked Questions

What is the IUPAC name of 5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid (CID 65293795) is 5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(COCCc3cccs3)ccc2o1.
What is the InChIKey of 5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is DBXVXACLJOSLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c17-16(18)15-9-12-8-11(3-4-14(12)20-15)10-19-6-5-13-2-1-7-21-13/h1-4,7-9H,5-6,10H2,(H,17,18).
What are the key properties of 5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid?
5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65293795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).