ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate

C29H30N4O5S — CID 2978526

About ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 2978526) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
• PubChem CID: 2978526
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(OCC)cc3)N(CCc3ccncc3)C2=S)cc1
• InChI: InChI=1S/C29H30N4O5S/c1-3-37-24-11-7-22(8-12-24)31-26(34)19-25-27(35)33(23-9-5-21(6-10-23)28(36)38-4-2)29(39)32(25)18-15-20-13-16-30-17-14-20/h5-14,16-17,25H,3-4,15,18-19H2,1-2H3,(H,31,34)
• InChIKey: NRPPRARYPLYRGI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
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-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 2978526) is ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(OCC)cc3)N(CCc3ccncc3)C2=S)cc1.

What is the InChIKey of ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?

The InChIKey is NRPPRARYPLYRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-3-37-24-11-7-22(8-12-24)31-26(34)19-25-27(35)33(23-9-5-21(6-10-23)28(36)38-4-2)29(39)32(25)18-15-20-13-16-30-17-14-20/h5-14,16-17,25H,3-4,15,18-19H2,1-2H3,(H,31,34).

What are the key properties of ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?

ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 546.65 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 2978526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).