1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone

C24H29N3O3S2 — CID 60589654

About 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone

1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone (PubChem CID 60589654) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
• PubChem CID: 60589654
• Molecular Formula: C24H29N3O3S2
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.17
• IUPAC Name: 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
• SMILES: Cc1cc(C(=O)CSc2nccn2-c2ccc(C(C)C)cc2)c(C)n1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C24H29N3O3S2/c1-16(2)19-5-7-20(8-6-19)26-11-10-25-24(26)31-14-23(28)22-13-17(3)27(18(22)4)21-9-12-32(29,30)15-21/h5-8,10-11,13,16,21H,9,12,14-15H2,1-4H3
• InChIKey: BYZANSZIGSWRAG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 73.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone?

The IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone (CID 60589654) is 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone.

What is the SMILES notation for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone?

The canonical SMILES for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone is Cc1cc(C(=O)CSc2nccn2-c2ccc(C(C)C)cc2)c(C)n1C1CCS(=O)(=O)C1.

What is the InChIKey of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone?

The InChIKey is BYZANSZIGSWRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-16(2)19-5-7-20(8-6-19)26-11-10-25-24(26)31-14-23(28)22-13-17(3)27(18(22)4)21-9-12-32(29,30)15-21/h5-8,10-11,13,16,21H,9,12,14-15H2,1-4H3.

What are the key properties of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone?

1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone has a molecular weight of 471.65 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 60589654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).