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

C33H31N5O2S — CID 100732713

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

3-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 100732713) has the molecular formula C33H31N5O2S and a molecular weight of 561.71 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 100732713
• Molecular Formula: C33H31N5O2S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.22
• IUPAC Name: 3-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• SMILES: COc1ccc(-n2c(C)ccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)cc1
• InChI: InChI=1S/C33H31N5O2S/c1-22-13-18-29(38(22)24-14-16-25(40-2)17-15-24)32-31(28-11-5-6-20-34-28)36-33(41)37(32)21-19-30(39)35-27-12-7-9-23-8-3-4-10-26(23)27/h3-18,20,31-32H,19,21H2,1-2H3,(H,35,39)(H,36,41)/t31-,32+/m0/s1
• InChIKey: ZSMZVRLVXKRLGF-AJQTZOPKSA-N
• XLogP: 6.34
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 3-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 100732713) is 3-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

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

The canonical SMILES for 3-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is COc1ccc(-n2c(C)ccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)cc1.

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

The InChIKey is ZSMZVRLVXKRLGF-AJQTZOPKSA-N. The full InChI is InChI=1S/C33H31N5O2S/c1-22-13-18-29(38(22)24-14-16-25(40-2)17-15-24)32-31(28-11-5-6-20-34-28)36-33(41)37(32)21-19-30(39)35-27-12-7-9-23-8-3-4-10-26(23)27/h3-18,20,31-32H,19,21H2,1-2H3,(H,35,39)(H,36,41)/t31-,32+/m0/s1.

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

3-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 561.71 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 100732713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).