methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C29H28N4O2S — CID 133157954

About methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 133157954) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 133157954
• Molecular Formula: C29H28N4O2S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.19
• IUPAC Name: methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(C)cc3)c2C)c1
• InChI: InChI=1S/C29H28N4O2S/c1-18-11-13-22(14-12-18)33-27(26(31-29(33)36)25-10-5-6-15-30-25)24-16-19(2)32(20(24)3)23-9-7-8-21(17-23)28(34)35-4/h5-17,26-27H,1-4H3,(H,31,36)
• InChIKey: KNSWXVBGLVYJGI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 133157954) is methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

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

What is the InChIKey of methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The InChIKey is KNSWXVBGLVYJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-18-11-13-22(14-12-18)33-27(26(31-29(33)36)25-10-5-6-15-30-25)24-16-19(2)32(20(24)3)23-9-7-8-21(17-23)28(34)35-4/h5-17,26-27H,1-4H3,(H,31,36).

What are the key properties of methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 496.64 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 133157954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).