4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde

C17H14O2S — CID 172649921

IUPAC4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde
SMILESCCOc1cc(-c2cc3ccccc3s2)ccc1C=O
InChIInChI=1S/C17H14O2S/c1-2-19-15-9-13(7-8-14(15)11-18)17-10-12-5-3-4-6-16(12)20-17/h3-11H,2H2,1H3
InChIKeyUXUWMAFOWUIZKQ-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.78
Rot. Bonds4

About 4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde

4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde (PubChem CID 172649921) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde
PubChem CID172649921
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde
SMILESCCOc1cc(-c2cc3ccccc3s2)ccc1C=O
InChIInChI=1S/C17H14O2S/c1-2-19-15-9-13(7-8-14(15)11-18)17-10-12-5-3-4-6-16(12)20-17/h3-11H,2H2,1H3
InChIKeyUXUWMAFOWUIZKQ-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde?
The IUPAC name of 4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde (CID 172649921) is 4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde is CCOc1cc(-c2cc3ccccc3s2)ccc1C=O.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde?
The InChIKey is UXUWMAFOWUIZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S/c1-2-19-15-9-13(7-8-14(15)11-18)17-10-12-5-3-4-6-16(12)20-17/h3-11H,2H2,1H3.
What are the key properties of 4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde?
4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde has a molecular weight of 282.36 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde is sourced from PubChem (CID 172649921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).