ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate

C22H18Cl3N3O5S — CID 3118397

About ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate (PubChem CID 3118397) has the molecular formula C22H18Cl3N3O5S and a molecular weight of 542.83 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate
• PubChem CID: 3118397
• Molecular Formula: C22H18Cl3N3O5S
• Molecular Weight: 542.83 g/mol
• Exact Mass: 541.00
• IUPAC Name: ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl
• InChI: InChI=1S/C22H18Cl3N3O5S/c1-2-33-20(30)17-15(13-8-4-3-5-9-13)12-34-19(17)27-21(22(23,24)25)26-18(29)14-10-6-7-11-16(14)28(31)32/h3-12,21,27H,2H2,1H3,(H,26,29)
• InChIKey: SLSMSXMOFWDJGQ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.83
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate (CID 3118397) is ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl.

What is the InChIKey of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate?

The InChIKey is SLSMSXMOFWDJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N3O5S/c1-2-33-20(30)17-15(13-8-4-3-5-9-13)12-34-19(17)27-21(22(23,24)25)26-18(29)14-10-6-7-11-16(14)28(31)32/h3-12,21,27H,2H2,1H3,(H,26,29).

What are the key properties of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate?

ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate has a molecular weight of 542.83 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3118397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).