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

C30H30N4O2S — CID 133158625

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

3-[3-[3-(4-ethylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 133158625) has the molecular formula C30H30N4O2S and a molecular weight of 510.66 g/mol. Its IUPAC name is 3-[3-[3-(4-ethylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-(4-ethylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• PubChem CID: 133158625
• Molecular Formula: C30H30N4O2S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.21
• IUPAC Name: 3-[3-[3-(4-ethylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• SMILES: CCc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc(C(=O)O)ccc3C)c2C)cc1
• InChI: InChI=1S/C30H30N4O2S/c1-5-21-10-13-23(14-11-21)34-28(27(32-30(34)37)25-8-6-7-15-31-25)24-16-19(3)33(20(24)4)26-17-22(29(35)36)12-9-18(26)2/h6-17,27-28H,5H2,1-4H3,(H,32,37)(H,35,36)
• InChIKey: OGVCTDWZBFCJLW-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	6.24
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-(4-ethylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[3-[3-(4-ethylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (CID 133158625) is 3-[3-[3-(4-ethylphenyl)-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-(4-ethylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[3-[3-(4-ethylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is CCc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc(C(=O)O)ccc3C)c2C)cc1.

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

The InChIKey is OGVCTDWZBFCJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2S/c1-5-21-10-13-23(14-11-21)34-28(27(32-30(34)37)25-8-6-7-15-31-25)24-16-19(3)33(20(24)4)26-17-22(29(35)36)12-9-18(26)2/h6-17,27-28H,5H2,1-4H3,(H,32,37)(H,35,36).

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

3-[3-[3-(4-ethylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid has a molecular weight of 510.66 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-ethylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 133158625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).