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

C25H25N3O3S — CID 100528320

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

methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 100528320) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 100528320
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)o1
• InChI: InChI=1S/C25H25N3O3S/c1-30-24(29)18-11-5-4-10-17(18)20-13-14-21(31-20)23-22(19-12-6-7-15-26-19)27-25(32)28(23)16-8-2-3-9-16/h4-7,10-16,22-23H,2-3,8-9H2,1H3,(H,27,32)/t22-,23-/m0/s1
• InChIKey: AGNSAZDGUNEQOU-GOTSBHOMSA-N
• XLogP: 5.04
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 100528320) is methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)o1.

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

The InChIKey is AGNSAZDGUNEQOU-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-30-24(29)18-11-5-4-10-17(18)20-13-14-21(31-20)23-22(19-12-6-7-15-26-19)27-25(32)28(23)16-8-2-3-9-16/h4-7,10-16,22-23H,2-3,8-9H2,1H3,(H,27,32)/t22-,23-/m0/s1.

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

methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 447.56 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 100528320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).