Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate

C₂₁H₁₉ClN₂O₂S — CID 163242642

About Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate

Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate (PubChem CID 163242642) has the molecular formula C₂₁H₁₉ClN₂O₂S and a molecular weight of 398.92 g/mol. Its IUPAC name is methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate.

Molecular Properties

• Compound Name: Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate
• PubChem CID: 163242642
• Molecular Formula: C₂₁H₁₉ClN₂O₂S
• Molecular Weight: 398.92 g/mol
• Exact Mass: 398.09
• IUPAC Name: methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate
• SMILES: COC(=O)c1cccc(SNc2cc(Cl)cc(-c3c(C)cccc3C)n2)c1
• InChI: InChI=1S/C21H19ClN2O2S/c1-13-6-4-7-14(2)20(13)18-11-16(22)12-19(23-18)24-27-17-9-5-8-15(10-17)21(25)26-3/h4-12H,1-3H3,(H,23,24)
• InChIKey: WIGPSWNFGBZHPU-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.92
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate?

The IUPAC name of Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate (CID 163242642) is methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate.

What is the SMILES notation for Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate?

The canonical SMILES for Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate is COC(=O)c1cccc(SNc2cc(Cl)cc(-c3c(C)cccc3C)n2)c1.

What is the InChIKey of Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate?

The InChIKey is WIGPSWNFGBZHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-13-6-4-7-14(2)20(13)18-11-16(22)12-19(23-18)24-27-17-9-5-8-15(10-17)21(25)26-3/h4-12H,1-3H3,(H,23,24).

What are the key properties of Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate?

Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate has a molecular weight of 398.92 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate is sourced from PubChem (CID 163242642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163242642 — identifiers, structure, computed properties (public domain)

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