4-methoxy-1-benzothiophene-5-carbaldehyde

C10H8O2S — CID 18542549

IUPAC4-methoxy-1-benzothiophene-5-carbaldehyde
SMILESCOc1c(C=O)ccc2sccc12
InChIInChI=1S/C10H8O2S/c1-12-10-7(6-11)2-3-9-8(10)4-5-13-9/h2-6H,1H3
InChIKeySKKHNLPLZULWQP-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.72
Rot. Bonds2

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

4-methoxy-1-benzothiophene-5-carbaldehyde (PubChem CID 18542549) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is 4-methoxy-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-1-benzothiophene-5-carbaldehyde
PubChem CID18542549
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Name4-methoxy-1-benzothiophene-5-carbaldehyde
SMILESCOc1c(C=O)ccc2sccc12
InChIInChI=1S/C10H8O2S/c1-12-10-7(6-11)2-3-9-8(10)4-5-13-9/h2-6H,1H3
InChIKeySKKHNLPLZULWQP-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methoxy-1-benzothiophene-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 4-methoxy-1-benzothiophene-5-carbaldehyde (CID 18542549) is 4-methoxy-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 4-methoxy-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 4-methoxy-1-benzothiophene-5-carbaldehyde is COc1c(C=O)ccc2sccc12.
What is the InChIKey of 4-methoxy-1-benzothiophene-5-carbaldehyde?
The InChIKey is SKKHNLPLZULWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c1-12-10-7(6-11)2-3-9-8(10)4-5-13-9/h2-6H,1H3.
What are the key properties of 4-methoxy-1-benzothiophene-5-carbaldehyde?
4-methoxy-1-benzothiophene-5-carbaldehyde has a molecular weight of 192.24 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 18542549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).