4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide

C22H23Cl3N4O3S — CID 3436528

About 4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide

4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide (PubChem CID 3436528) has the molecular formula C22H23Cl3N4O3S and a molecular weight of 529.88 g/mol. Its IUPAC name is 4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide
• PubChem CID: 3436528
• Molecular Formula: C22H23Cl3N4O3S
• Molecular Weight: 529.88 g/mol
• Exact Mass: 528.06
• IUPAC Name: 4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide
• SMILES: COc1ccc(C(=O)NC(NC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C22H23Cl3N4O3S/c1-32-16-7-5-14(6-8-16)19(31)26-20(22(23,24)25)27-21(33)28-10-13-9-15(12-28)17-3-2-4-18(30)29(17)11-13/h2-8,13,15,20H,9-12H2,1H3,(H,26,31)(H,27,33)
• InChIKey: OAQRMMADAQQUII-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.88
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide (CID 3436528) is 4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide?

The canonical SMILES for 4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide is COc1ccc(C(=O)NC(NC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of 4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide?

The InChIKey is OAQRMMADAQQUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N4O3S/c1-32-16-7-5-14(6-8-16)19(31)26-20(22(23,24)25)27-21(33)28-10-13-9-15(12-28)17-3-2-4-18(30)29(17)11-13/h2-8,13,15,20H,9-12H2,1H3,(H,26,31)(H,27,33).

What are the key properties of 4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide?

4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide has a molecular weight of 529.88 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide is sourced from PubChem (CID 3436528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).