[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C28H23N3O5S — CID 91659331

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 91659331) has the molecular formula C28H23N3O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 91659331
• Molecular Formula: C28H23N3O5S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.14
• IUPAC Name: [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccc([N+](=O)[O-])c1)CCC2)NCc1cccs1
• InChI: InChI=1S/C28H23N3O5S/c32-25(29-16-21-9-5-13-37-21)17-36-28(33)26-22-10-1-2-12-24(22)30-27-19(7-4-11-23(26)27)14-18-6-3-8-20(15-18)31(34)35/h1-3,5-6,8-10,12-15H,4,7,11,16-17H2,(H,29,32)/b19-14-
• InChIKey: RDBPJYXIQAUVRI-RGEXLXHISA-N
• XLogP: 5.55
• TPSA: 111.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 91659331) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccc([N+](=O)[O-])c1)CCC2)NCc1cccs1.

What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is RDBPJYXIQAUVRI-RGEXLXHISA-N. The full InChI is InChI=1S/C28H23N3O5S/c32-25(29-16-21-9-5-13-37-21)17-36-28(33)26-22-10-1-2-12-24(22)30-27-19(7-4-11-23(26)27)14-18-6-3-8-20(15-18)31(34)35/h1-3,5-6,8-10,12-15H,4,7,11,16-17H2,(H,29,32)/b19-14-.

What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 513.58 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 91659331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).