2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

C32H29N5OS — CID 100657910

About 2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 100657910) has the molecular formula C32H29N5OS and a molecular weight of 531.69 g/mol. Its IUPAC name is 2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• PubChem CID: 100657910
• Molecular Formula: C32H29N5OS
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.21
• IUPAC Name: 2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1-c1cccc2ccccc12
• InChI: InChI=1S/C32H29N5OS/c1-21-19-26(22(2)37(21)28-17-10-12-23-11-6-7-15-25(23)28)31-30(27-16-8-9-18-33-27)35-32(39)36(31)20-29(38)34-24-13-4-3-5-14-24/h3-19,30-31H,20H2,1-2H3,(H,34,38)(H,35,39)/t30-,31+/m0/s1
• InChIKey: HETBSCRTCCTDER-IOWSJCHKSA-N
• XLogP: 6.25
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	6.25
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 2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 100657910) is 2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1-c1cccc2ccccc12.

What is the InChIKey of 2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The InChIKey is HETBSCRTCCTDER-IOWSJCHKSA-N. The full InChI is InChI=1S/C32H29N5OS/c1-21-19-26(22(2)37(21)28-17-10-12-23-11-6-7-15-25(23)28)31-30(27-16-8-9-18-33-27)35-32(39)36(31)20-29(38)34-24-13-4-3-5-14-24/h3-19,30-31H,20H2,1-2H3,(H,34,38)(H,35,39)/t30-,31+/m0/s1.

What are the key properties of 2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 531.69 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5R)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100657910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).