3-[(4R,5R)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

C32H28ClN5OS — CID 100731337

About 3-[(4R,5R)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

3-[(4R,5R)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 100731337) has the molecular formula C32H28ClN5OS and a molecular weight of 566.13 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-[(4R,5R)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 100731337
• Molecular Formula: C32H28ClN5OS
• Molecular Weight: 566.13 g/mol
• Exact Mass: 565.17
• IUPAC Name: 3-[(4R,5R)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• SMILES: Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)ccc1Cl
• InChI: InChI=1S/C32H28ClN5OS/c1-21-20-23(14-15-25(21)33)37-18-7-13-28(37)31-30(27-11-4-5-17-34-27)36-32(40)38(31)19-16-29(39)35-26-12-6-9-22-8-2-3-10-24(22)26/h2-15,17-18,20,30-31H,16,19H2,1H3,(H,35,39)(H,36,40)/t30-,31-/m0/s1
• InChIKey: VGKVBOHOSFPMIJ-CONSDPRKSA-N
• XLogP: 6.99
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.13
LogP ≤ 5	6.99
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-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 3-[(4R,5R)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 100731337) is 3-[(4R,5R)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

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

The canonical SMILES for 3-[(4R,5R)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)ccc1Cl.

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

The InChIKey is VGKVBOHOSFPMIJ-CONSDPRKSA-N. The full InChI is InChI=1S/C32H28ClN5OS/c1-21-20-23(14-15-25(21)33)37-18-7-13-28(37)31-30(27-11-4-5-17-34-27)36-32(40)38(31)19-16-29(39)35-26-12-6-9-22-8-2-3-10-24(22)26/h2-15,17-18,20,30-31H,16,19H2,1H3,(H,35,39)(H,36,40)/t30-,31-/m0/s1.

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

3-[(4R,5R)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 566.13 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 100731337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).