3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde

C17H12OS — CID 122476548

IUPAC3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde
SMILESO=Cc1cccc(/C=C/c2cc3ccccc3s2)c1
InChIInChI=1S/C17H12OS/c18-12-14-5-3-4-13(10-14)8-9-16-11-15-6-1-2-7-17(15)19-16/h1-12H/b9-8+
InChIKeyQIULETZSYWFQKA-CMDGGOBGSA-N
MW264.35 g/mol
LogP4.88
Rot. Bonds3

About 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde

3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde (PubChem CID 122476548) has the molecular formula C17H12OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde
PubChem CID122476548
Molecular FormulaC17H12OS
Molecular Weight264.35 g/mol
Exact Mass264.06
IUPAC Name3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde
SMILESO=Cc1cccc(/C=C/c2cc3ccccc3s2)c1
InChIInChI=1S/C17H12OS/c18-12-14-5-3-4-13(10-14)8-9-16-11-15-6-1-2-7-17(15)19-16/h1-12H/b9-8+
InChIKeyQIULETZSYWFQKA-CMDGGOBGSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde?
The IUPAC name of 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde (CID 122476548) is 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde.
What is the SMILES notation for 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde?
The canonical SMILES for 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde is O=Cc1cccc(/C=C/c2cc3ccccc3s2)c1.
What is the InChIKey of 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde?
The InChIKey is QIULETZSYWFQKA-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12OS/c18-12-14-5-3-4-13(10-14)8-9-16-11-15-6-1-2-7-17(15)19-16/h1-12H/b9-8+.
What are the key properties of 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde?
3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde has a molecular weight of 264.35 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde is sourced from PubChem (CID 122476548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).