ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate

C21H20N4O5S — CID 24565862

About ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 24565862) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
• PubChem CID: 24565862
• Molecular Formula: C21H20N4O5S
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.12
• IUPAC Name: ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)cc1C
• InChI: InChI=1S/C21H20N4O5S/c1-4-30-18(27)17-12(2)9-16(31-17)23-15(26)11-25-19(28)21(3,24-20(25)29)14-7-5-13(10-22)6-8-14/h5-9H,4,11H2,1-3H3,(H,23,26)(H,24,29)
• InChIKey: IFNGWZAVLDRAAR-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 128.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?

The IUPAC name of ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 24565862) is ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate.

What is the SMILES notation for ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?

The canonical SMILES for ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)cc1C.

What is the InChIKey of ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?

The InChIKey is IFNGWZAVLDRAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-4-30-18(27)17-12(2)9-16(31-17)23-15(26)11-25-19(28)21(3,24-20(25)29)14-7-5-13(10-22)6-8-14/h5-9H,4,11H2,1-3H3,(H,23,26)(H,24,29).

What are the key properties of ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?

ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 24565862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).