3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde

C13H12O3S — CID 82383454

IUPAC3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde
SMILESCCC(=O)c1ccc2sc(C=O)c(OC)c2c1
InChIInChI=1S/C13H12O3S/c1-3-10(15)8-4-5-11-9(6-8)13(16-2)12(7-14)17-11/h4-7H,3H2,1-2H3
InChIKeyIKDSPJWGGZUCGB-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.32
Rot. Bonds4

About 3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde

3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde (PubChem CID 82383454) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde
PubChem CID82383454
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde
SMILESCCC(=O)c1ccc2sc(C=O)c(OC)c2c1
InChIInChI=1S/C13H12O3S/c1-3-10(15)8-4-5-11-9(6-8)13(16-2)12(7-14)17-11/h4-7H,3H2,1-2H3
InChIKeyIKDSPJWGGZUCGB-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde (CID 82383454) is 3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde is CCC(=O)c1ccc2sc(C=O)c(OC)c2c1.
What is the InChIKey of 3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is IKDSPJWGGZUCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-3-10(15)8-4-5-11-9(6-8)13(16-2)12(7-14)17-11/h4-7H,3H2,1-2H3.
What are the key properties of 3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde?
3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 248.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 82383454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).