3-chloro-2-benzothiophene-1-carbaldehyde
CAS No.：
Cat. No.: SC25848
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Product Name :3-chloro-2-benzothiophene-1-carbaldehyde
Cat. No.: :SC25848
Purity / Specification :—
CAS No. :136132-56-4
MDL No. :MFCD1845152
Molecular Formula :C9H5ClOS
LogP :3.60
Molecular Weight :196.65
TPSA :45.3
Category :Building Blocks
HSN Code :—
SMILES Code :O=Cc1sc(Cl)c2ccccc12
Melting Point :—
InChI Key : :LXOSZXIBLCPNBT-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 196.6 Da
LogP ≤ 5✓ 3.60
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i69/100
Moderate — typical building block
Predicted LogP
i3.60log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 45.3Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.