2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide

C23H25Cl3N4O3S — CID 99977618

About 2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide

2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide (PubChem CID 99977618) has the molecular formula C23H25Cl3N4O3S and a molecular weight of 543.90 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide
• PubChem CID: 99977618
• Molecular Formula: C23H25Cl3N4O3S
• Molecular Weight: 543.90 g/mol
• Exact Mass: 542.07
• IUPAC Name: 2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide
• SMILES: Cc1ccccc1OCC(=O)N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C23H25Cl3N4O3S/c1-14-5-2-3-7-18(14)33-13-19(31)27-21(23(24,25)26)28-22(34)29-10-15-9-16(12-29)17-6-4-8-20(32)30(17)11-15/h2-8,15-16,21H,9-13H2,1H3,(H,27,31)(H,28,34)/t15-,16+,21+/m0/s1
• InChIKey: OWRHQOINTGJQLW-GCKMJXCFSA-N
• XLogP: 3.34
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.90
LogP ≤ 5	3.34
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 2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide?

The IUPAC name of 2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide (CID 99977618) is 2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide.

What is the SMILES notation for 2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide?

The canonical SMILES for 2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide is Cc1ccccc1OCC(=O)N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl.

What is the InChIKey of 2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide?

The InChIKey is OWRHQOINTGJQLW-GCKMJXCFSA-N. The full InChI is InChI=1S/C23H25Cl3N4O3S/c1-14-5-2-3-7-18(14)33-13-19(31)27-21(23(24,25)26)28-22(34)29-10-15-9-16(12-29)17-6-4-8-20(32)30(17)11-15/h2-8,15-16,21H,9-13H2,1H3,(H,27,31)(H,28,34)/t15-,16+,21+/m0/s1.

What are the key properties of 2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide?

2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide has a molecular weight of 543.90 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide is sourced from PubChem (CID 99977618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).