[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

C22H17ClN2O4 — CID 8639358

About [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (PubChem CID 8639358) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
• PubChem CID: 8639358
• Molecular Formula: C22H17ClN2O4
• Molecular Weight: 408.84 g/mol
• Exact Mass: 408.09
• IUPAC Name: [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
• SMILES: Cc1c(C(=O)O[C@@H](C)C(=O)Nc2cccnc2Cl)oc2c1ccc1ccccc12
• InChI: InChI=1S/C22H17ClN2O4/c1-12-15-10-9-14-6-3-4-7-16(14)19(15)29-18(12)22(27)28-13(2)21(26)25-17-8-5-11-24-20(17)23/h3-11,13H,1-2H3,(H,25,26)/t13-/m0/s1
• InChIKey: XYYFKDDAGMLTJL-ZDUSSCGKSA-N
• XLogP: 5.13
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.84
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?

The IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (CID 8639358) is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.

What is the SMILES notation for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?

The canonical SMILES for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)Nc2cccnc2Cl)oc2c1ccc1ccccc12.

What is the InChIKey of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?

The InChIKey is XYYFKDDAGMLTJL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c1-12-15-10-9-14-6-3-4-7-16(14)19(15)29-18(12)22(27)28-13(2)21(26)25-17-8-5-11-24-20(17)23/h3-11,13H,1-2H3,(H,25,26)/t13-/m0/s1.

What are the key properties of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate has a molecular weight of 408.84 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is sourced from PubChem (CID 8639358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).