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

C30H31N5OS — CID 100679172

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

N-(2-ethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100679172) has the molecular formula C30H31N5OS and a molecular weight of 509.68 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100679172
• Molecular Formula: C30H31N5OS
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.22
• IUPAC Name: N-(2-ethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(C)n1-c1ccccc1
• InChI: InChI=1S/C30H31N5OS/c1-3-22-11-7-8-14-24(22)32-27(36)18-20-34-29(28(33-30(34)37)25-15-9-10-19-31-25)26-17-16-21(2)35(26)23-12-5-4-6-13-23/h4-17,19,28-29H,3,18,20H2,1-2H3,(H,32,36)(H,33,37)/t28-,29+/m1/s1
• InChIKey: OLKVJVFIIMVTTL-WDYNHAJCSA-N
• XLogP: 5.74
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	5.74
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-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-ethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100679172) is N-(2-ethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2-ethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(C)n1-c1ccccc1.

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

The InChIKey is OLKVJVFIIMVTTL-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H31N5OS/c1-3-22-11-7-8-14-24(22)32-27(36)18-20-34-29(28(33-30(34)37)25-15-9-10-19-31-25)26-17-16-21(2)35(26)23-12-5-4-6-13-23/h4-17,19,28-29H,3,18,20H2,1-2H3,(H,32,36)(H,33,37)/t28-,29+/m1/s1.

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

N-(2-ethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 509.68 g/mol, XLogP of 5.74, 8 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-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100679172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).