N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

C30H30N4O5S — CID 100589439

About N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (PubChem CID 100589439) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• PubChem CID: 100589439
• Molecular Formula: C30H30N4O5S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.19
• IUPAC Name: N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• SMILES: CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC)c(NC(=O)COC)c3)o2)cc1
• InChI: InChI=1S/C30H30N4O5S/c1-4-38-21-11-8-19(9-12-21)24-14-15-26(39-24)29-28(22-7-5-6-16-31-22)33-30(40)34(29)20-10-13-25(37-3)23(17-20)32-27(35)18-36-2/h5-17,28-29H,4,18H2,1-3H3,(H,32,35)(H,33,40)/t28-,29+/m0/s1
• InChIKey: ZMANVKYMAPNXHT-URLMMPGGSA-N
• XLogP: 5.51
• TPSA: 98.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.51
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 N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The IUPAC name of N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (CID 100589439) is N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The canonical SMILES for N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC)c(NC(=O)COC)c3)o2)cc1.

What is the InChIKey of N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The InChIKey is ZMANVKYMAPNXHT-URLMMPGGSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-4-38-21-11-8-19(9-12-21)24-14-15-26(39-24)29-28(22-7-5-6-16-31-22)33-30(40)34(29)20-10-13-25(37-3)23(17-20)32-27(35)18-36-2/h5-17,28-29H,4,18H2,1-3H3,(H,32,35)(H,33,40)/t28-,29+/m0/s1.

What are the key properties of N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide has a molecular weight of 558.66 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4R,5S)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is sourced from PubChem (CID 100589439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).