2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C31H26N6O2S — CID 100534816

About 2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100534816) has the molecular formula C31H26N6O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100534816
• Molecular Formula: C31H26N6O2S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.18
• IUPAC Name: 2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1
• InChI: InChI=1S/C31H26N6O2S/c38-28(21-39-24-9-2-1-3-10-24)34-22-14-16-23(17-15-22)37-30(29(35-31(37)40)25-11-4-6-18-32-25)26-12-8-20-36(26)27-13-5-7-19-33-27/h1-20,29-30H,21H2,(H,34,38)(H,35,40)/t29-,30-/m0/s1
• InChIKey: BCTDRADEHIFZSD-KYJUHHDHSA-N
• XLogP: 5.46
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100534816) is 2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1.

What is the InChIKey of 2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is BCTDRADEHIFZSD-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H26N6O2S/c38-28(21-39-24-9-2-1-3-10-24)34-22-14-16-23(17-15-22)37-30(29(35-31(37)40)25-11-4-6-18-32-25)26-12-8-20-36(26)27-13-5-7-19-33-27/h1-20,29-30H,21H2,(H,34,38)(H,35,40)/t29-,30-/m0/s1.

What are the key properties of 2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 546.66 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100534816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).