3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde

C10H7BrO2S — CID 130901126

IUPAC3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde
SMILESCOc1cccc2sc(C=O)c(Br)c12
InChIInChI=1S/C10H7BrO2S/c1-13-6-3-2-4-7-9(6)10(11)8(5-12)14-7/h2-5H,1H3
InChIKeyATAKPSNYGGEDOX-UHFFFAOYSA-N
MW271.13 g/mol
LogP3.48
Rot. Bonds2

About 3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde

3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde (PubChem CID 130901126) has the molecular formula C10H7BrO2S and a molecular weight of 271.13 g/mol. Its IUPAC name is 3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde
PubChem CID130901126
Molecular FormulaC10H7BrO2S
Molecular Weight271.13 g/mol
Exact Mass269.94
IUPAC Name3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde
SMILESCOc1cccc2sc(C=O)c(Br)c12
InChIInChI=1S/C10H7BrO2S/c1-13-6-3-2-4-7-9(6)10(11)8(5-12)14-7/h2-5H,1H3
InChIKeyATAKPSNYGGEDOX-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde (CID 130901126) is 3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde is COc1cccc2sc(C=O)c(Br)c12.
What is the InChIKey of 3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde?
The InChIKey is ATAKPSNYGGEDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2S/c1-13-6-3-2-4-7-9(6)10(11)8(5-12)14-7/h2-5H,1H3.
What are the key properties of 3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde?
3-bromo-4-methoxy-1-benzothiophene-2-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 3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130901126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).