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

C22H23Cl3N4O2S — CID 98543246

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

2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide (PubChem CID 98543246) has the molecular formula C22H23Cl3N4O2S and a molecular weight of 513.88 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide
• PubChem CID: 98543246
• Molecular Formula: C22H23Cl3N4O2S
• Molecular Weight: 513.88 g/mol
• Exact Mass: 512.06
• IUPAC Name: 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide
• SMILES: Cc1ccccc1C(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C22H23Cl3N4O2S/c1-13-5-2-3-6-16(13)19(31)26-20(22(23,24)25)27-21(32)28-10-14-9-15(12-28)17-7-4-8-18(30)29(17)11-14/h2-8,14-15,20H,9-12H2,1H3,(H,26,31)(H,27,32)/t14-,15-,20-/m0/s1
• InChIKey: HRQHMEOMFFUNQM-AVYPCKFXSA-N
• XLogP: 3.58
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.88
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide (CID 98543246) is 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-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 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide?

The canonical SMILES for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide is Cc1ccccc1C(=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-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide?

The InChIKey is HRQHMEOMFFUNQM-AVYPCKFXSA-N. The full InChI is InChI=1S/C22H23Cl3N4O2S/c1-13-5-2-3-6-16(13)19(31)26-20(22(23,24)25)27-21(32)28-10-14-9-15(12-28)17-7-4-8-18(30)29(17)11-14/h2-8,14-15,20H,9-12H2,1H3,(H,26,31)(H,27,32)/t14-,15-,20-/m0/s1.

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

2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide has a molecular weight of 513.88 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide is sourced from PubChem (CID 98543246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).