2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C31H32N6O6S — CID 100587932

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

2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100587932) has the molecular formula C31H32N6O6S and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100587932
• Molecular Formula: C31H32N6O6S
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.21
• IUPAC Name: 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(OC)cc3[N+](=O)[O-])c2C)ccc1OC
• InChI: InChI=1S/C31H32N6O6S/c1-18-14-22(19(2)35(18)25-11-10-21(42-4)16-26(25)37(39)40)30-29(23-8-6-7-13-32-23)34-31(44)36(30)20-9-12-27(43-5)24(15-20)33-28(38)17-41-3/h6-16,29-30H,17H2,1-5H3,(H,33,38)(H,34,44)/t29-,30-/m0/s1
• InChIKey: ZCGDAZDJJUBTMH-KYJUHHDHSA-N
• XLogP: 5.18
• TPSA: 133.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100587932) is 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(OC)cc3[N+](=O)[O-])c2C)ccc1OC.

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

The InChIKey is ZCGDAZDJJUBTMH-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H32N6O6S/c1-18-14-22(19(2)35(18)25-11-10-21(42-4)16-26(25)37(39)40)30-29(23-8-6-7-13-32-23)34-31(44)36(30)20-9-12-27(43-5)24(15-20)33-28(38)17-41-3/h6-16,29-30H,17H2,1-5H3,(H,33,38)(H,34,44)/t29-,30-/m0/s1.

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

2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 616.70 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100587932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).