5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde

C13H8O3S — CID 57394387

IUPAC5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)COC3=O)s1
InChIInChI=1S/C13H8O3S/c14-6-10-2-4-12(17-10)8-1-3-11-9(5-8)7-16-13(11)15/h1-6H,7H2
InChIKeyCMIFYGDVYBWRMQ-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.90
Rot. Bonds2

About 5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde

5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde (PubChem CID 57394387) has the molecular formula C13H8O3S and a molecular weight of 244.27 g/mol. Its IUPAC name is 5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde
PubChem CID57394387
Molecular FormulaC13H8O3S
Molecular Weight244.27 g/mol
Exact Mass244.02
IUPAC Name5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)COC3=O)s1
InChIInChI=1S/C13H8O3S/c14-6-10-2-4-12(17-10)8-1-3-11-9(5-8)7-16-13(11)15/h1-6H,7H2
InChIKeyCMIFYGDVYBWRMQ-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde (CID 57394387) is 5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc3c(c2)COC3=O)s1.
What is the InChIKey of 5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde?
The InChIKey is CMIFYGDVYBWRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O3S/c14-6-10-2-4-12(17-10)8-1-3-11-9(5-8)7-16-13(11)15/h1-6H,7H2.
What are the key properties of 5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde?
5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde has a molecular weight of 244.27 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-oxo-3H-2-benzofuran-5-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 57394387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).