1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone

C22H27N3O2S — CID 40510851

About 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone

1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone (PubChem CID 40510851) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
• PubChem CID: 40510851
• Molecular Formula: C22H27N3O2S
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.18
• IUPAC Name: 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
• SMILES: COC[C@@H](C)n1c(C)cc(C(=O)CSc2ncc(-c3ccccc3)n2C)c1C
• InChI: InChI=1S/C22H27N3O2S/c1-15-11-19(17(3)25(15)16(2)13-27-5)21(26)14-28-22-23-12-20(24(22)4)18-9-7-6-8-10-18/h6-12,16H,13-14H2,1-5H3/t16-/m1/s1
• InChIKey: HYJBNHYFXFGFCT-MRXNPFEDSA-N
• XLogP: 4.69
• TPSA: 49.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?

The IUPAC name of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone (CID 40510851) is 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone.

What is the SMILES notation for 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?

The canonical SMILES for 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone is COC[C@@H](C)n1c(C)cc(C(=O)CSc2ncc(-c3ccccc3)n2C)c1C.

What is the InChIKey of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?

The InChIKey is HYJBNHYFXFGFCT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15-11-19(17(3)25(15)16(2)13-27-5)21(26)14-28-22-23-12-20(24(22)4)18-9-7-6-8-10-18/h6-12,16H,13-14H2,1-5H3/t16-/m1/s1.

What are the key properties of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?

1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone has a molecular weight of 397.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 40510851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).