2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C28H28N6O3S — CID 100586087

About 2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100586087) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is 2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100586087
• Molecular Formula: C28H28N6O3S
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)ccc1OC
• InChI: InChI=1S/C28H28N6O3S/c1-18-9-11-23(33(18)20-7-6-13-29-16-20)27-26(21-8-4-5-14-30-21)32-28(38)34(27)19-10-12-24(37-3)22(15-19)31-25(35)17-36-2/h4-16,26-27H,17H2,1-3H3,(H,31,35)(H,32,38)/t26-,27-/m0/s1
• InChIKey: KATGMDGYTJFGPW-SVBPBHIXSA-N
• XLogP: 4.35
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100586087) is 2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)ccc1OC.

What is the InChIKey of 2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is KATGMDGYTJFGPW-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H28N6O3S/c1-18-9-11-23(33(18)20-7-6-13-29-16-20)27-26(21-8-4-5-14-30-21)32-28(38)34(27)19-10-12-24(37-3)22(15-19)31-25(35)17-36-2/h4-16,26-27H,17H2,1-3H3,(H,31,35)(H,32,38)/t26-,27-/m0/s1.

What are the key properties of 2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 528.64 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100586087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).