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

C23H23ClN4OS2 — CID 100672016

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

3-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (PubChem CID 100672016) has the molecular formula C23H23ClN4OS2 and a molecular weight of 471.05 g/mol. Its IUPAC name is 3-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
• PubChem CID: 100672016
• Molecular Formula: C23H23ClN4OS2
• Molecular Weight: 471.05 g/mol
• Exact Mass: 470.10
• IUPAC Name: 3-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Cl)s1
• InChI: InChI=1S/C23H23ClN4OS2/c1-2-15-7-3-4-8-16(15)26-20(29)12-14-28-22(18-10-11-19(24)31-18)21(27-23(28)30)17-9-5-6-13-25-17/h3-11,13,21-22H,2,12,14H2,1H3,(H,26,29)(H,27,30)/t21-,22+/m0/s1
• InChIKey: GXGVMTGRKWAQLH-FCHUYYIVSA-N
• XLogP: 5.36
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.05
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

The IUPAC name of 3-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (CID 100672016) is 3-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Cl)s1.

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

The InChIKey is GXGVMTGRKWAQLH-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H23ClN4OS2/c1-2-15-7-3-4-8-16(15)26-20(29)12-14-28-22(18-10-11-19(24)31-18)21(27-23(28)30)17-9-5-6-13-25-17/h3-11,13,21-22H,2,12,14H2,1H3,(H,26,29)(H,27,30)/t21-,22+/m0/s1.

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

3-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide has a molecular weight of 471.05 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is sourced from PubChem (CID 100672016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).