4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide

C20H16Cl3N5O2S — CID 6881132

About 4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide

4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide (PubChem CID 6881132) has the molecular formula C20H16Cl3N5O2S and a molecular weight of 496.81 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide
• PubChem CID: 6881132
• Molecular Formula: C20H16Cl3N5O2S
• Molecular Weight: 496.81 g/mol
• Exact Mass: 495.01
• IUPAC Name: 4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide
• SMILES: COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1CSc1ccccn1
• InChI: InChI=1S/C20H16Cl3N5O2S/c1-30-13-6-5-11(8-12(13)10-31-14-4-2-3-7-25-14)9-26-28-20(29)18-15(21)17(24)16(22)19(23)27-18/h2-9H,10H2,1H3,(H2,24,27)(H,28,29)/b26-9+
• InChIKey: MXKHWPGAVXWWCT-JQAMDZJQSA-N
• XLogP: 5.08
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.81
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide?

The IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide (CID 6881132) is 4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide.

What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide?

The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide is COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1CSc1ccccn1.

What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide?

The InChIKey is MXKHWPGAVXWWCT-JQAMDZJQSA-N. The full InChI is InChI=1S/C20H16Cl3N5O2S/c1-30-13-6-5-11(8-12(13)10-31-14-4-2-3-7-25-14)9-26-28-20(29)18-15(21)17(24)16(22)19(23)27-18/h2-9H,10H2,1H3,(H2,24,27)(H,28,29)/b26-9+.

What are the key properties of 4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide?

4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide has a molecular weight of 496.81 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3,5,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 6881132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).