[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C27H30N2O5S — CID 4279894

About [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 4279894) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
• PubChem CID: 4279894
• Molecular Formula: C27H30N2O5S
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.19
• IUPAC Name: [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
• SMILES: CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC(C)C2
• InChI: InChI=1S/C27H30N2O5S/c1-5-33-26(31)19-13-22(15(2)3)35-25(19)29-23(30)14-34-27(32)24-17-8-6-7-9-20(17)28-21-11-10-16(4)12-18(21)24/h6-9,13,15-16H,5,10-12,14H2,1-4H3,(H,29,30)
• InChIKey: AQQKYNUJBDOPHB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

The IUPAC name of [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 4279894) is [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

What is the SMILES notation for [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

The canonical SMILES for [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC(C)C2.

What is the InChIKey of [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

The InChIKey is AQQKYNUJBDOPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-5-33-26(31)19-13-22(15(2)3)35-25(19)29-23(30)14-34-27(32)24-17-8-6-7-9-20(17)28-21-11-10-16(4)12-18(21)24/h6-9,13,15-16H,5,10-12,14H2,1-4H3,(H,29,30).

What are the key properties of [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 494.61 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 4279894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).