3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde

C15H8BrClO2S — CID 175662137

IUPAC3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1ccc2sc(-c3ccc(Cl)cc3)c(Br)c2c1O
InChIInChI=1S/C15H8BrClO2S/c16-13-12-11(6-3-9(7-18)14(12)19)20-15(13)8-1-4-10(17)5-2-8/h1-7,19H
InChIKeyXRMZACNYEYXAAC-UHFFFAOYSA-N
MW367.65 g/mol
LogP5.50
Rot. Bonds2

About 3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde

3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde (PubChem CID 175662137) has the molecular formula C15H8BrClO2S and a molecular weight of 367.65 g/mol. Its IUPAC name is 3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde
PubChem CID175662137
Molecular FormulaC15H8BrClO2S
Molecular Weight367.65 g/mol
Exact Mass365.91
IUPAC Name3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1ccc2sc(-c3ccc(Cl)cc3)c(Br)c2c1O
InChIInChI=1S/C15H8BrClO2S/c16-13-12-11(6-3-9(7-18)14(12)19)20-15(13)8-1-4-10(17)5-2-8/h1-7,19H
InChIKeyXRMZACNYEYXAAC-UHFFFAOYSA-N
XLogP5.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.65
LogP ≤ 55.50
H-Bond Donors ≤ 51
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 3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde (CID 175662137) is 3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde is O=Cc1ccc2sc(-c3ccc(Cl)cc3)c(Br)c2c1O.
What is the InChIKey of 3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde?
The InChIKey is XRMZACNYEYXAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClO2S/c16-13-12-11(6-3-9(7-18)14(12)19)20-15(13)8-1-4-10(17)5-2-8/h1-7,19H.
What are the key properties of 3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde?
3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde has a molecular weight of 367.65 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-chlorophenyl)-4-hydroxy-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 175662137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).