N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

C31H33N5O3S — CID 133242488

About N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 133242488) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• PubChem CID: 133242488
• Molecular Formula: C31H33N5O3S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.23
• IUPAC Name: N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• SMILES: COc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)(C)C)c(OC)c2)cc1
• InChI: InChI=1S/C31H33N5O3S/c1-31(2,3)29(37)33-23-16-13-21(19-26(23)39-5)36-28(27(34-30(36)40)24-9-6-7-17-32-24)25-10-8-18-35(25)20-11-14-22(38-4)15-12-20/h6-19,27-28H,1-5H3,(H,33,37)(H,34,40)
• InChIKey: OPKCBRVFEQOBSV-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (CID 133242488) is N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is COc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)(C)C)c(OC)c2)cc1.

What is the InChIKey of N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The InChIKey is OPKCBRVFEQOBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-31(2,3)29(37)33-23-16-13-21(19-26(23)39-5)36-28(27(34-30(36)40)24-9-6-7-17-32-24)25-10-8-18-35(25)20-11-14-22(38-4)15-12-20/h6-19,27-28H,1-5H3,(H,33,37)(H,34,40).

What are the key properties of N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 555.70 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 133242488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).