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

C33H37N5OS — CID 100674419

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

N-(2-ethylphenyl)-3-[(4S,5R)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100674419) has the molecular formula C33H37N5OS and a molecular weight of 551.76 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[(4S,5R)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-3-[(4S,5R)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100674419
• Molecular Formula: C33H37N5OS
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.27
• IUPAC Name: N-(2-ethylphenyl)-3-[(4S,5R)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccccc2CC)c1C
• InChI: InChI=1S/C33H37N5OS/c1-5-24-13-7-9-15-27(24)35-30(39)18-20-37-32(31(36-33(37)40)28-16-11-12-19-34-28)26-21-22(3)38(23(26)4)29-17-10-8-14-25(29)6-2/h7-17,19,21,31-32H,5-6,18,20H2,1-4H3,(H,35,39)(H,36,40)/t31-,32-/m1/s1
• InChIKey: SXHHBWKNTYOUQZ-ROJLCIKYSA-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-[(4S,5R)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-ethylphenyl)-3-[(4S,5R)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100674419) is N-(2-ethylphenyl)-3-[(4S,5R)-5-[1-(2-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-[(4S,5R)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2-ethylphenyl)-3-[(4S,5R)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccccc2CC)c1C.

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

The InChIKey is SXHHBWKNTYOUQZ-ROJLCIKYSA-N. The full InChI is InChI=1S/C33H37N5OS/c1-5-24-13-7-9-15-27(24)35-30(39)18-20-37-32(31(36-33(37)40)28-16-11-12-19-34-28)26-21-22(3)38(23(26)4)29-17-10-8-14-25(29)6-2/h7-17,19,21,31-32H,5-6,18,20H2,1-4H3,(H,35,39)(H,36,40)/t31-,32-/m1/s1.

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

N-(2-ethylphenyl)-3-[(4S,5R)-5-[1-(2-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-[(4S,5R)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100674419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).