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

C30H30N6O5S — CID 100593513

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

N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100593513) has the molecular formula C30H30N6O5S and a molecular weight of 586.67 g/mol. Its IUPAC name is N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100593513
• Molecular Formula: C30H30N6O5S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.20
• IUPAC Name: N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)cc1NC(C)=O
• InChI: InChI=1S/C30H30N6O5S/c1-17-14-22(18(2)34(17)25-11-9-21(36(38)39)16-27(25)41-5)29-28(23-8-6-7-13-31-23)33-30(42)35(29)20-10-12-26(40-4)24(15-20)32-19(3)37/h6-16,28-29H,1-5H3,(H,32,37)(H,33,42)/t28-,29-/m1/s1
• InChIKey: QZQPUVJWDUQXSB-FQLXRVMXSA-N
• XLogP: 5.55
• TPSA: 123.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	5.55
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-[2-methoxy-5-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100593513) is N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)cc1NC(C)=O.

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

The InChIKey is QZQPUVJWDUQXSB-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H30N6O5S/c1-17-14-22(18(2)34(17)25-11-9-21(36(38)39)16-27(25)41-5)29-28(23-8-6-7-13-31-23)33-30(42)35(29)20-10-12-26(40-4)24(15-20)32-19(3)37/h6-16,28-29H,1-5H3,(H,32,37)(H,33,42)/t28-,29-/m1/s1.

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

N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 586.67 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[(4S,5R)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100593513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).