4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde

C16H10Br2O2S — CID 107738165

IUPAC4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde
SMILESO=Cc1cc(Br)c(OCc2csc3ccccc23)c(Br)c1
InChIInChI=1S/C16H10Br2O2S/c17-13-5-10(7-19)6-14(18)16(13)20-8-11-9-21-15-4-2-1-3-12(11)15/h1-7,9H,8H2
InChIKeyJSXKFQYGEDXFIL-UHFFFAOYSA-N
MW426.13 g/mol
LogP5.82
Rot. Bonds4

About 4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde

4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde (PubChem CID 107738165) has the molecular formula C16H10Br2O2S and a molecular weight of 426.13 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde
PubChem CID107738165
Molecular FormulaC16H10Br2O2S
Molecular Weight426.13 g/mol
Exact Mass423.88
IUPAC Name4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde
SMILESO=Cc1cc(Br)c(OCc2csc3ccccc23)c(Br)c1
InChIInChI=1S/C16H10Br2O2S/c17-13-5-10(7-19)6-14(18)16(13)20-8-11-9-21-15-4-2-1-3-12(11)15/h1-7,9H,8H2
InChIKeyJSXKFQYGEDXFIL-UHFFFAOYSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.13
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzothiophen-3-ylmethoxy)-3-chlorobenzaldehyde
CID 63743151
4-(1-benzothiophen-3-ylmethoxy)-3-fluorobenzaldehyde
CID 107689565
3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
CID 63742992
3,5-dibromo-4-(phenylmethoxymethoxy)benzaldehyde
CID 107738219
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
3,5-dibromo-4-[(2,6-difluorophenyl)methoxy]benzaldehyde
CID 107738201
3,5-dibromo-4-[(3-chlorophenyl)methoxy]benzaldehyde
CID 4770151
3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894
4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline
CID 55230322
1-[2-(1-benzothiophen-3-ylmethoxy)-5-bromophenyl]-N-methylmethanamine
CID 63743330
[2-(1-benzothiophen-3-ylmethoxy)-5-chlorophenyl]methanamine
CID 63743324
3-(propan-2-yloxymethyl)-1-benzothiophene
CID 117170953

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde?
The IUPAC name of 4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde (CID 107738165) is 4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde is O=Cc1cc(Br)c(OCc2csc3ccccc23)c(Br)c1.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde?
The InChIKey is JSXKFQYGEDXFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2O2S/c17-13-5-10(7-19)6-14(18)16(13)20-8-11-9-21-15-4-2-1-3-12(11)15/h1-7,9H,8H2.
What are the key properties of 4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde?
4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde has a molecular weight of 426.13 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde is sourced from PubChem (CID 107738165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).