5-trityl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

CAS No.：

Cat. No.: SC251542

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Product Name :5-trityl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

Cat. No.: :SC251542

Purity / Specification :—

CAS No. :109904-26-9

MDL No. :—

Molecular Formula :C₂₆H₂₂NOS

LogP :5.00

Molecular Weight :396.53

TPSA :45.6

Category :API Impurities

HSN Code :—

SMILES Code :C1CN(CC2=CC(=O)SC21)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

Melting Point :—

InChI Key : :QWWKINCXTMBNIV-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✓ 396.5 Da

LogP ≤ 5✓ 5.00

HBD ≤ 5✓ 0

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

70/100

Good drug-like profile

Predicted LogP

5.00log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 45.6Å² · 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.