ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate

C25H22N4O5S2 — CID 3793120

About ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate

ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate (PubChem CID 3793120) has the molecular formula C25H22N4O5S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate
• PubChem CID: 3793120
• Molecular Formula: C25H22N4O5S2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.10
• IUPAC Name: ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(NC(=O)c3cccs3)C2=S)cc1
• InChI: InChI=1S/C25H22N4O5S2/c1-2-34-24(33)16-10-12-18(13-11-16)28-23(32)19(15-21(30)26-17-7-4-3-5-8-17)29(25(28)35)27-22(31)20-9-6-14-36-20/h3-14,19H,2,15H2,1H3,(H,26,30)(H,27,31)
• InChIKey: FKLMIEMSUKMQNH-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate (CID 3793120) is ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(NC(=O)c3cccs3)C2=S)cc1.

What is the InChIKey of ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate?

The InChIKey is FKLMIEMSUKMQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S2/c1-2-34-24(33)16-10-12-18(13-11-16)28-23(32)19(15-21(30)26-17-7-4-3-5-8-17)29(25(28)35)27-22(31)20-9-6-14-36-20/h3-14,19H,2,15H2,1H3,(H,26,30)(H,27,31).

What are the key properties of ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate?

ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate has a molecular weight of 522.61 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate is sourced from PubChem (CID 3793120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).