[2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C26H28N2O3S — CID 4676394

About [2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 4676394) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 4676394
• Molecular Formula: C26H28N2O3S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.18
• IUPAC Name: [2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: CCCC(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1cccs1)CCC2
• InChI: InChI=1S/C26H28N2O3S/c1-3-8-17(2)27-23(29)16-31-26(30)24-20-11-4-5-13-22(20)28-25-18(9-6-12-21(24)25)15-19-10-7-14-32-19/h4-5,7,10-11,13-15,17H,3,6,8-9,12,16H2,1-2H3,(H,27,29)
• InChIKey: ADVRFQOZHSFXGS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 4676394) is [2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is CCCC(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1cccs1)CCC2.

What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is ADVRFQOZHSFXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-3-8-17(2)27-23(29)16-31-26(30)24-20-11-4-5-13-22(20)28-25-18(9-6-12-21(24)25)15-19-10-7-14-32-19/h4-5,7,10-11,13-15,17H,3,6,8-9,12,16H2,1-2H3,(H,27,29).

What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

[2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 448.59 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 4676394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).