2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide

C22H19Cl3N4O4S — CID 9499773

About 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide

2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 9499773) has the molecular formula C22H19Cl3N4O4S and a molecular weight of 541.84 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide
• PubChem CID: 9499773
• Molecular Formula: C22H19Cl3N4O4S
• Molecular Weight: 541.84 g/mol
• Exact Mass: 540.02
• IUPAC Name: 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide
• SMILES: COc1ccc(NC(=S)N[C@@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H19Cl3N4O4S/c1-33-15-9-10-17(18(12-15)29(31)32)26-21(34)28-20(22(23,24)25)27-19(30)11-14-7-4-6-13-5-2-3-8-16(13)14/h2-10,12,20H,11H2,1H3,(H,27,30)(H2,26,28,34)/t20-/m1/s1
• InChIKey: DXWDBLHGAREIBD-HXUWFJFHSA-N
• XLogP: 5.10
• TPSA: 105.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.84
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide?

The IUPAC name of 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide (CID 9499773) is 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide.

What is the SMILES notation for 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide?

The canonical SMILES for 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide is COc1ccc(NC(=S)N[C@@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1.

What is the InChIKey of 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide?

The InChIKey is DXWDBLHGAREIBD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19Cl3N4O4S/c1-33-15-9-10-17(18(12-15)29(31)32)26-21(34)28-20(22(23,24)25)27-19(30)11-14-7-4-6-13-5-2-3-8-16(13)14/h2-10,12,20H,11H2,1H3,(H,27,30)(H2,26,28,34)/t20-/m1/s1.

What are the key properties of 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide?

2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 541.84 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 9499773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).