methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C34H28N4O5S — CID 100540658

About methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 100540658) has the molecular formula C34H28N4O5S and a molecular weight of 604.69 g/mol. Its IUPAC name is methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 100540658
• Molecular Formula: C34H28N4O5S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.18
• IUPAC Name: methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)COc4ccccc4)cc3)o2)c1
• InChI: InChI=1S/C34H28N4O5S/c1-41-33(40)23-9-7-8-22(20-23)28-17-18-29(43-28)32-31(27-12-5-6-19-35-27)37-34(44)38(32)25-15-13-24(14-16-25)36-30(39)21-42-26-10-3-2-4-11-26/h2-20,31-32H,21H2,1H3,(H,36,39)(H,37,44)/t31-,32-/m0/s1
• InChIKey: JACXGYQUYKWKAZ-ACHIHNKUSA-N
• XLogP: 6.32
• TPSA: 105.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	6.32
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 methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 100540658) is methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)COc4ccccc4)cc3)o2)c1.

What is the InChIKey of methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The InChIKey is JACXGYQUYKWKAZ-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H28N4O5S/c1-41-33(40)23-9-7-8-22(20-23)28-17-18-29(43-28)32-31(27-12-5-6-19-35-27)37-34(44)38(32)25-15-13-24(14-16-25)36-30(39)21-42-26-10-3-2-4-11-26/h2-20,31-32H,21H2,1H3,(H,36,39)(H,37,44)/t31-,32-/m0/s1.

What are the key properties of methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 604.69 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(4R,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 100540658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).