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

C30H31N5O3S — CID 133243850

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

N-[2-methoxy-5-[5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 133243850) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is N-[2-methoxy-5-[5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 133243850
• Molecular Formula: C30H31N5O3S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.21
• IUPAC Name: N-[2-methoxy-5-[5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COc1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(OC)c(NC(C)=O)c3)c2C)cc1
• InChI: InChI=1S/C30H31N5O3S/c1-18-16-24(19(2)34(18)21-9-12-23(37-4)13-10-21)29-28(25-8-6-7-15-31-25)33-30(39)35(29)22-11-14-27(38-5)26(17-22)32-20(3)36/h6-17,28-29H,1-5H3,(H,32,36)(H,33,39)
• InChIKey: PEZZYKYAGHCDHF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-methoxy-5-[5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 133243850) is N-[2-methoxy-5-[5-[1-(4-methoxyphenyl)-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-[5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[2-methoxy-5-[5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COc1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(OC)c(NC(C)=O)c3)c2C)cc1.

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

The InChIKey is PEZZYKYAGHCDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-18-16-24(19(2)34(18)21-9-12-23(37-4)13-10-21)29-28(25-8-6-7-15-31-25)33-30(39)35(29)22-11-14-27(38-5)26(17-22)32-20(3)36/h6-17,28-29H,1-5H3,(H,32,36)(H,33,39).

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

N-[2-methoxy-5-[5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 541.68 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 133243850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).