5-nitrothiophen-2-amine

CAS No.：

Cat. No.: SC261713

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Product Name :5-nitrothiophen-2-amine

Cat. No.: :SC261713

Purity / Specification :—

CAS No. :79023-57-7

MDL No. :—

Molecular Formula :C₄H₄N₂O₂S

LogP :1.40

Molecular Weight :144.15

TPSA :100.0

Category :Drug Discovery

HSN Code :—

SMILES Code :Nc1ccc([N+](=O)[O-])s1

Melting Point :—

InChI Key : :PSRZQUKEUSRHJJ-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✓ 144.1 Da

LogP ≤ 5✓ 1.40

HBD ≤ 5✓ 1

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

64/100

Moderate — typical building block

Predicted LogP

1.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 100.0Å² · 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.