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

C35H32N6O5S — CID 100537704

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

N-[4-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100537704) has the molecular formula C35H32N6O5S and a molecular weight of 648.75 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 100537704
• Molecular Formula: C35H32N6O5S
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.22
• IUPAC Name: N-[4-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c1C
• InChI: InChI=1S/C35H32N6O5S/c1-22-19-28(23(2)39(22)30-17-16-26(41(43)44)20-31(30)45-3)34-33(29-11-7-8-18-36-29)38-35(47)40(34)25-14-12-24(13-15-25)37-32(42)21-46-27-9-5-4-6-10-27/h4-20,33-34H,21H2,1-3H3,(H,37,42)(H,38,47)/t33-,34-/m1/s1
• InChIKey: UFCRXKMSTZVNCQ-KKLWWLSJSA-N
• XLogP: 6.60
• TPSA: 123.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[4-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100537704) is N-[4-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c1C.

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

The InChIKey is UFCRXKMSTZVNCQ-KKLWWLSJSA-N. The full InChI is InChI=1S/C35H32N6O5S/c1-22-19-28(23(2)39(22)30-17-16-26(41(43)44)20-31(30)45-3)34-33(29-11-7-8-18-36-29)38-35(47)40(34)25-14-12-24(13-15-25)37-32(42)21-46-27-9-5-4-6-10-27/h4-20,33-34H,21H2,1-3H3,(H,37,42)(H,38,47)/t33-,34-/m1/s1.

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

N-[4-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 648.75 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100537704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).