N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C33H37N5OS — CID 100674468

About N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100674468) has the molecular formula C33H37N5OS and a molecular weight of 551.76 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100674468
• Molecular Formula: C33H37N5OS
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.27
• IUPAC Name: N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: CCc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3CC)c2C)cc1
• InChI: InChI=1S/C33H37N5OS/c1-5-24-14-16-26(17-15-24)38-22(3)21-27(23(38)4)32-31(29-13-9-10-19-34-29)36-33(40)37(32)20-18-30(39)35-28-12-8-7-11-25(28)6-2/h7-17,19,21,31-32H,5-6,18,20H2,1-4H3,(H,35,39)(H,36,40)/t31-,32-/m0/s1
• InChIKey: AQSASPQHQJNDBD-ACHIHNKUSA-N
• XLogP: 6.62
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.76
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100674468) is N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is CCc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3CC)c2C)cc1.

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

The InChIKey is AQSASPQHQJNDBD-ACHIHNKUSA-N. The full InChI is InChI=1S/C33H37N5OS/c1-5-24-14-16-26(17-15-24)38-22(3)21-27(23(38)4)32-31(29-13-9-10-19-34-29)36-33(40)37(32)20-18-30(39)35-28-12-8-7-11-25(28)6-2/h7-17,19,21,31-32H,5-6,18,20H2,1-4H3,(H,35,39)(H,36,40)/t31-,32-/m0/s1.

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

N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 551.76 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100674468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).