3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide

C30H29ClN4O2S — CID 100678717

About 3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide

3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (PubChem CID 100678717) has the molecular formula C30H29ClN4O2S and a molecular weight of 545.11 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
• PubChem CID: 100678717
• Molecular Formula: C30H29ClN4O2S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.17
• IUPAC Name: 3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(Cl)ccc2C)o1
• InChI: InChI=1S/C30H29ClN4O2S/c1-3-20-8-4-5-9-23(20)33-27(36)15-17-35-29(28(34-30(35)38)24-10-6-7-16-32-24)26-14-13-25(37-26)22-18-21(31)12-11-19(22)2/h4-14,16,18,28-29H,3,15,17H2,1-2H3,(H,33,36)(H,34,38)/t28-,29-/m0/s1
• InChIKey: DDBYWYLCRVELKF-VMPREFPWSA-N
• XLogP: 6.87
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

The IUPAC name of 3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (CID 100678717) is 3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

What is the SMILES notation for 3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

The canonical SMILES for 3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(Cl)ccc2C)o1.

What is the InChIKey of 3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

The InChIKey is DDBYWYLCRVELKF-VMPREFPWSA-N. The full InChI is InChI=1S/C30H29ClN4O2S/c1-3-20-8-4-5-9-23(20)33-27(36)15-17-35-29(28(34-30(35)38)24-10-6-7-16-32-24)26-14-13-25(37-26)22-18-21(31)12-11-19(22)2/h4-14,16,18,28-29H,3,15,17H2,1-2H3,(H,33,36)(H,34,38)/t28-,29-/m0/s1.

What are the key properties of 3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide has a molecular weight of 545.11 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is sourced from PubChem (CID 100678717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).