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

C31H29N3O4S — CID 100610501

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

methyl 3-[5-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 100610501) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is methyl 3-[5-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 100610501
• Molecular Formula: C31H29N3O4S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.19
• IUPAC Name: methyl 3-[5-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-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(OC4CCCC4)cc3)o2)c1
• InChI: InChI=1S/C31H29N3O4S/c1-36-30(35)21-8-6-7-20(19-21)26-16-17-27(38-26)29-28(25-11-4-5-18-32-25)33-31(39)34(29)22-12-14-24(15-13-22)37-23-9-2-3-10-23/h4-8,11-19,23,28-29H,2-3,9-10H2,1H3,(H,33,39)/t28-,29-/m0/s1
• InChIKey: WQDVRIMTQHQKME-VMPREFPWSA-N
• XLogP: 6.63
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 3-[5-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 100610501) is methyl 3-[5-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-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-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 3-[5-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-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(OC4CCCC4)cc3)o2)c1.

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

The InChIKey is WQDVRIMTQHQKME-VMPREFPWSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-36-30(35)21-8-6-7-20(19-21)26-16-17-27(38-26)29-28(25-11-4-5-18-32-25)33-31(39)34(29)22-12-14-24(15-13-22)37-23-9-2-3-10-23/h4-8,11-19,23,28-29H,2-3,9-10H2,1H3,(H,33,39)/t28-,29-/m0/s1.

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

methyl 3-[5-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 539.66 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 100610501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).