3-[(4R,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide

C30H31N5O2S — CID 100711913

About 3-[(4R,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide

3-[(4R,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (PubChem CID 100711913) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
• PubChem CID: 100711913
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: 3-[(4R,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
• SMILES: CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)cc1
• InChI: InChI=1S/C30H31N5O2S/c1-3-37-24-14-12-23(13-15-24)34-18-7-11-26(34)29-28(25-10-4-5-17-31-25)33-30(38)35(29)19-16-27(36)32-22-9-6-8-21(2)20-22/h4-15,17-18,20,28-29H,3,16,19H2,1-2H3,(H,32,36)(H,33,38)/t28-,29+/m0/s1
• InChIKey: ZUWOPSZTTQYMHI-URLMMPGGSA-N
• XLogP: 5.58
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

The IUPAC name of 3-[(4R,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (CID 100711913) is 3-[(4R,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)cc1.

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

The InChIKey is ZUWOPSZTTQYMHI-URLMMPGGSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-3-37-24-14-12-23(13-15-24)34-18-7-11-26(34)29-28(25-10-4-5-17-31-25)33-30(38)35(29)19-16-27(36)32-22-9-6-8-21(2)20-22/h4-15,17-18,20,28-29H,3,16,19H2,1-2H3,(H,32,36)(H,33,38)/t28-,29+/m0/s1.

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

3-[(4R,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 525.68 g/mol, XLogP of 5.58, 9 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-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 100711913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).