2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone

C22H25N3O3S2 — CID 92519229

About 2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone

2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 92519229) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 92519229
• Molecular Formula: C22H25N3O3S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.13
• IUPAC Name: 2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nccn2Cc2ccccc2)c(C)n1[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H25N3O3S2/c1-16-12-20(17(2)25(16)19-8-11-30(27,28)15-19)21(26)14-29-22-23-9-10-24(22)13-18-6-4-3-5-7-18/h3-7,9-10,12,19H,8,11,13-15H2,1-2H3/t19-/m1/s1
• InChIKey: PWPZJGDXPKQFHM-LJQANCHMSA-N
• XLogP: 3.68
• TPSA: 73.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 92519229) is 2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nccn2Cc2ccccc2)c(C)n1[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of 2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is PWPZJGDXPKQFHM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-16-12-20(17(2)25(16)19-8-11-30(27,28)15-19)21(26)14-29-22-23-9-10-24(22)13-18-6-4-3-5-7-18/h3-7,9-10,12,19H,8,11,13-15H2,1-2H3/t19-/m1/s1.

What are the key properties of 2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?

2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 443.59 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 92519229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).