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

C31H32N6O5S — CID 133242987

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

N-[2-methoxy-4-[5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (PubChem CID 133242987) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is N-[2-methoxy-4-[5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• PubChem CID: 133242987
• Molecular Formula: C31H32N6O5S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.22
• IUPAC Name: N-[2-methoxy-4-[5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)cc1OC
• InChI: InChI=1S/C31H32N6O5S/c1-6-28(38)33-23-12-10-20(17-27(23)42-5)36-30(29(34-31(36)43)24-9-7-8-14-32-24)22-15-18(2)35(19(22)3)25-16-21(37(39)40)11-13-26(25)41-4/h7-17,29-30H,6H2,1-5H3,(H,33,38)(H,34,43)
• InChIKey: BXEQOYHMVWNJNU-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 123.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	5.94
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-4-[5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The IUPAC name of N-[2-methoxy-4-[5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (CID 133242987) is N-[2-methoxy-4-[5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

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

The canonical SMILES for N-[2-methoxy-4-[5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)cc1OC.

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

The InChIKey is BXEQOYHMVWNJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-6-28(38)33-23-12-10-20(17-27(23)42-5)36-30(29(34-31(36)43)24-9-7-8-14-32-24)22-15-18(2)35(19(22)3)25-16-21(37(39)40)11-13-26(25)41-4/h7-17,29-30H,6H2,1-5H3,(H,33,38)(H,34,43).

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

N-[2-methoxy-4-[5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide has a molecular weight of 600.70 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 133242987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).