methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C35H32N4O4S — CID 133183998

About methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 133183998) has the molecular formula C35H32N4O4S and a molecular weight of 604.73 g/mol. Its IUPAC name is methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 133183998
• Molecular Formula: C35H32N4O4S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.21
• IUPAC Name: methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(Oc4ccc(OC)cc4)cc3)c2C)c1
• InChI: InChI=1S/C35H32N4O4S/c1-22-20-30(23(2)38(22)26-9-7-8-24(21-26)34(40)42-4)33-32(31-10-5-6-19-36-31)37-35(44)39(33)25-11-13-28(14-12-25)43-29-17-15-27(41-3)16-18-29/h5-21,32-33H,1-4H3,(H,37,44)
• InChIKey: COWWLEOTOMUBCB-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 133183998) is methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(Oc4ccc(OC)cc4)cc3)c2C)c1.

What is the InChIKey of methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is COWWLEOTOMUBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4S/c1-22-20-30(23(2)38(22)26-9-7-8-24(21-26)34(40)42-4)33-32(31-10-5-6-19-36-31)37-35(44)39(33)25-11-13-28(14-12-25)43-29-17-15-27(41-3)16-18-29/h5-21,32-33H,1-4H3,(H,37,44).

What are the key properties of methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 604.73 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 133183998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).