3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

C33H30N4O3S — CID 100731694

About 3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 100731694) has the molecular formula C33H30N4O3S and a molecular weight of 562.70 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 100731694
• Molecular Formula: C33H30N4O3S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.20
• IUPAC Name: 3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• SMILES: CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3cccc4ccccc34)o2)cc1
• InChI: InChI=1S/C33H30N4O3S/c1-2-39-24-15-13-23(14-16-24)28-17-18-29(40-28)32-31(27-11-5-6-20-34-27)36-33(41)37(32)21-19-30(38)35-26-12-7-9-22-8-3-4-10-25(22)26/h3-18,20,31-32H,2,19,21H2,1H3,(H,35,38)(H,36,41)/t31-,32+/m1/s1
• InChIKey: JRPQXNREECRROH-ZWXJPIIXSA-N
• XLogP: 6.89
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
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 3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 100731694) is 3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

What is the SMILES notation for 3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The canonical SMILES for 3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3cccc4ccccc34)o2)cc1.

What is the InChIKey of 3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The InChIKey is JRPQXNREECRROH-ZWXJPIIXSA-N. The full InChI is InChI=1S/C33H30N4O3S/c1-2-39-24-15-13-23(14-16-24)28-17-18-29(40-28)32-31(27-11-5-6-20-34-27)36-33(41)37(32)21-19-30(38)35-26-12-7-9-22-8-3-4-10-25(22)26/h3-18,20,31-32H,2,19,21H2,1H3,(H,35,38)(H,36,41)/t31-,32+/m1/s1.

What are the key properties of 3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 562.70 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 100731694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).