[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C29H25NO3S — CID 3584103

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 3584103) has the molecular formula C29H25NO3S and a molecular weight of 467.59 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 3584103
• Molecular Formula: C29H25NO3S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.16
• IUPAC Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: Cc1ccc(C)c(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2cccs2)CCC3)c1
• InChI: InChI=1S/C29H25NO3S/c1-18-12-13-19(2)24(15-18)26(31)17-33-29(32)27-22-9-3-4-11-25(22)30-28-20(7-5-10-23(27)28)16-21-8-6-14-34-21/h3-4,6,8-9,11-16H,5,7,10,17H2,1-2H3
• InChIKey: KKVLJGIQWXDLFW-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 56.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 3584103) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2cccs2)CCC3)c1.

What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is KKVLJGIQWXDLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO3S/c1-18-12-13-19(2)24(15-18)26(31)17-33-29(32)27-22-9-3-4-11-25(22)30-28-20(7-5-10-23(27)28)16-21-8-6-14-34-21/h3-4,6,8-9,11-16H,5,7,10,17H2,1-2H3.

What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 3584103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).