methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C33H35N5O3S — CID 133218486

About methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 133218486) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 133218486
• Molecular Formula: C33H35N5O3S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.25
• IUPAC Name: methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccccc2C(=O)OC)c1C
• InChI: InChI=1S/C33H35N5O3S/c1-5-23-12-6-8-14-26(23)35-29(39)17-19-37-31(30(36-33(37)42)27-15-10-11-18-34-27)25-20-21(2)38(22(25)3)28-16-9-7-13-24(28)32(40)41-4/h6-16,18,20,30-31H,5,17,19H2,1-4H3,(H,35,39)(H,36,42)
• InChIKey: QCSGGKLYOAPZPJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 133218486) is methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is CCc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccccc2C(=O)OC)c1C.

What is the InChIKey of methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is QCSGGKLYOAPZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-5-23-12-6-8-14-26(23)35-29(39)17-19-37-31(30(36-33(37)42)27-15-10-11-18-34-27)25-20-21(2)38(22(25)3)28-16-9-7-13-24(28)32(40)41-4/h6-16,18,20,30-31H,5,17,19H2,1-4H3,(H,35,39)(H,36,42).

What are the key properties of methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 581.74 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 133218486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).