2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C22H27N3O3S — CID 60589729

About 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 60589729) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 60589729
• Molecular Formula: C22H27N3O3S
• Molecular Weight: 413.54 g/mol
• Exact Mass: 413.18
• IUPAC Name: 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: COCC(C)n1c(C)cc(C(=O)CSc2nccn2-c2ccc(OC)cc2)c1C
• InChI: InChI=1S/C22H27N3O3S/c1-15-12-20(17(3)25(15)16(2)13-27-4)21(26)14-29-22-23-10-11-24(22)18-6-8-19(28-5)9-7-18/h6-12,16H,13-14H2,1-5H3
• InChIKey: JOJVLDGFXROJRY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 58.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.54
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 60589729) is 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone is COCC(C)n1c(C)cc(C(=O)CSc2nccn2-c2ccc(OC)cc2)c1C.

What is the InChIKey of 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is JOJVLDGFXROJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-12-20(17(3)25(15)16(2)13-27-4)21(26)14-29-22-23-10-11-24(22)18-6-8-19(28-5)9-7-18/h6-12,16H,13-14H2,1-5H3.

What are the key properties of 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 413.54 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 60589729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).