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

C17H10O3S — CID 89427851

IUPAC5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2cc(-c3ccc4c(c3)COC4=O)ccc2s1
InChIInChI=1S/C17H10O3S/c18-8-14-7-12-5-11(2-4-16(12)21-14)10-1-3-15-13(6-10)9-20-17(15)19/h1-8H,9H2
InChIKeyUPVSBMBTOQLCNQ-UHFFFAOYSA-N
MW294.33 g/mol
LogP4.05
Rot. Bonds2

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

5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophene-2-carbaldehyde (PubChem CID 89427851) has the molecular formula C17H10O3S and a molecular weight of 294.33 g/mol. Its IUPAC name is 5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophene-2-carbaldehyde
PubChem CID89427851
Molecular FormulaC17H10O3S
Molecular Weight294.33 g/mol
Exact Mass294.04
IUPAC Name5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2cc(-c3ccc4c(c3)COC4=O)ccc2s1
InChIInChI=1S/C17H10O3S/c18-8-14-7-12-5-11(2-4-16(12)21-14)10-1-3-15-13(6-10)9-20-17(15)19/h1-8H,9H2
InChIKeyUPVSBMBTOQLCNQ-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 54.05
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)-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophene-2-carbaldehyde (CID 89427851) is 5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophene-2-carbaldehyde is O=Cc1cc2cc(-c3ccc4c(c3)COC4=O)ccc2s1.
What is the InChIKey of 5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophene-2-carbaldehyde?
The InChIKey is UPVSBMBTOQLCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O3S/c18-8-14-7-12-5-11(2-4-16(12)21-14)10-1-3-15-13(6-10)9-20-17(15)19/h1-8H,9H2.
What are the key properties of 5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophene-2-carbaldehyde?
5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophene-2-carbaldehyde has a molecular weight of 294.33 g/mol, XLogP of 4.05, 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)-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 89427851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).