3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

C26H30N4O2S — CID 133222271

About 3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 133222271) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• PubChem CID: 133222271
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: 3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• SMILES: CCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2cc(C(=O)O)ccc2C)c1C
• InChI: InChI=1S/C26H30N4O2S/c1-5-6-13-29-24(23(28-26(29)33)21-9-7-8-12-27-21)20-14-17(3)30(18(20)4)22-15-19(25(31)32)11-10-16(22)2/h7-12,14-15,23-24H,5-6,13H2,1-4H3,(H,28,33)(H,31,32)
• InChIKey: TVPGCUASYDLGEA-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (CID 133222271) is 3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is CCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2cc(C(=O)O)ccc2C)c1C.

What is the InChIKey of 3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The InChIKey is TVPGCUASYDLGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-5-6-13-29-24(23(28-26(29)33)21-9-7-8-12-27-21)20-14-17(3)30(18(20)4)22-15-19(25(31)32)11-10-16(22)2/h7-12,14-15,23-24H,5-6,13H2,1-4H3,(H,28,33)(H,31,32).

What are the key properties of 3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid has a molecular weight of 462.62 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 133222271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).