Benzyl 5-formylthiophene-2-carboxylate

CAS No.：

Cat. No.: SC251250

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Product Name :Benzyl 5-formylthiophene-2-carboxylate

Cat. No.: :SC251250

Purity / Specification :—

CAS No. :1311290-98-8

MDL No. :—

Molecular Formula :C₁₃H₁₀O₃S

LogP :3.10

Molecular Weight :246.28

TPSA :71.6

Category :CRO / Contract Research

HSN Code :—

SMILES Code :C1=CC=C(C=C1)COC(=O)C2=CC=C(S2)C=O

Melting Point :—

InChI Key : :HOXAULYEWHGCRM-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✓ 246.3 Da

LogP ≤ 5✓ 3.10

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

86/100

Excellent drug-like profile

Predicted LogP

3.10log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 71.6Å² · 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.