4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde

C10H7BrO2S — CID 130793746

IUPAC4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde
SMILESCOc1ccc2scc(C=O)c2c1Br
InChIInChI=1S/C10H7BrO2S/c1-13-7-2-3-8-9(10(7)11)6(4-12)5-14-8/h2-5H,1H3
InChIKeyHWUXVKODNAMIAJ-UHFFFAOYSA-N
MW271.13 g/mol
LogP3.48
Rot. Bonds2

About 4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde

4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde (PubChem CID 130793746) has the molecular formula C10H7BrO2S and a molecular weight of 271.13 g/mol. Its IUPAC name is 4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde
PubChem CID130793746
Molecular FormulaC10H7BrO2S
Molecular Weight271.13 g/mol
Exact Mass269.94
IUPAC Name4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde
SMILESCOc1ccc2scc(C=O)c2c1Br
InChIInChI=1S/C10H7BrO2S/c1-13-7-2-3-8-9(10(7)11)6(4-12)5-14-8/h2-5H,1H3
InChIKeyHWUXVKODNAMIAJ-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 53.48
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

5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 131150715
4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde
CID 131123421
3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde
CID 130913403
3-bromo-5-methoxy-1-benzothiophen-4-ol
CID 131034350
2-bromo-3,6-dimethoxybenzaldehyde
CID 11356987
5-amino-6-methoxy-1-benzothiophene-3-carbaldehyde
CID 130840079
3-fluoro-4-methoxy-1-benzothiophene-7-carbaldehyde
CID 131053295
4-amino-5-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130985281
2-bromo-4-methoxy-3-(methoxymethyl)benzaldehyde
CID 174699052
2-methoxy-5-[tris(3-formyl-4-methoxyphenyl)methyl]benzaldehyde
CID 56838314
4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol
CID 130839251
3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde
CID 130901126

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde (CID 130793746) is 4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde is COc1ccc2scc(C=O)c2c1Br.
What is the InChIKey of 4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde?
The InChIKey is HWUXVKODNAMIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2S/c1-13-7-2-3-8-9(10(7)11)6(4-12)5-14-8/h2-5H,1H3.
What are the key properties of 4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde?
4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde has a molecular weight of 271.13 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 130793746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).