5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride

CAS No.：

Cat. No.: SC251543

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Product Name :5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride

Cat. No.: :SC251543

Purity / Specification :—

CAS No. :115473-15-9

MDL No. :—

Molecular Formula :C₇H₁₀ClNOS

LogP :0.97

Molecular Weight :191.67

TPSA :54.4

Category :API Impurities

HSN Code :—

SMILES Code :C1CNCC2=CC(=O)SC21.Cl

Melting Point :—

InChI Key : :PUQKTVAKLPDUAW-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 191.7 Da

LogP ≤ 5✓ 0.97

HBD ≤ 5✓ 2

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

70/100

Good drug-like profile

Predicted LogP

0.97log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 54.4Å² · 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.