2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde

C15H9ClOS — CID 11623195

IUPAC2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1c(-c2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C15H9ClOS/c16-11-7-5-10(6-8-11)15-13(9-17)12-3-1-2-4-14(12)18-15/h1-9H
InChIKeyHIRIYMQFSWAGQA-UHFFFAOYSA-N
MW272.76 g/mol
LogP5.03
Rot. Bonds2

About 2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde

2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde (PubChem CID 11623195) has the molecular formula C15H9ClOS and a molecular weight of 272.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde
PubChem CID11623195
Molecular FormulaC15H9ClOS
Molecular Weight272.76 g/mol
Exact Mass272.01
IUPAC Name2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1c(-c2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C15H9ClOS/c16-11-7-5-10(6-8-11)15-13(9-17)12-3-1-2-4-14(12)18-15/h1-9H
InChIKeyHIRIYMQFSWAGQA-UHFFFAOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.76
LogP ≤ 55.03
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 2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde (CID 11623195) is 2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde is O=Cc1c(-c2ccc(Cl)cc2)sc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde?
The InChIKey is HIRIYMQFSWAGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClOS/c16-11-7-5-10(6-8-11)15-13(9-17)12-3-1-2-4-14(12)18-15/h1-9H.
What are the key properties of 2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde?
2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde has a molecular weight of 272.76 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 11623195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).