ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate

C31H40N4O5S — CID 98185267

About ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 98185267) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
• PubChem CID: 98185267
• Molecular Formula: C31H40N4O5S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.27
• IUPAC Name: ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
• SMILES: CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCN2CCC(C)CC2)cc1
• InChI: InChI=1S/C31H40N4O5S/c1-4-20-40-26-12-8-24(9-13-26)32-28(36)21-27-29(37)35(25-10-6-23(7-11-25)30(38)39-5-2)31(41)34(27)19-18-33-16-14-22(3)15-17-33/h6-13,22,27H,4-5,14-21H2,1-3H3,(H,32,36)/t27-/m1/s1
• InChIKey: ICEQUUQPRWNGNH-HHHXNRCGSA-N
• XLogP: 4.71
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	4.71
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-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 98185267) is ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate is CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCN2CCC(C)CC2)cc1.

What is the InChIKey of ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate?

The InChIKey is ICEQUUQPRWNGNH-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H40N4O5S/c1-4-20-40-26-12-8-24(9-13-26)32-28(36)21-27-29(37)35(25-10-6-23(7-11-25)30(38)39-5-2)31(41)34(27)19-18-33-16-14-22(3)15-17-33/h6-13,22,27H,4-5,14-21H2,1-3H3,(H,32,36)/t27-/m1/s1.

What are the key properties of ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate?

ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 580.75 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 98185267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).