1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C26H24N4O2S — CID 982831

About 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 982831) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
• PubChem CID: 982831
• Molecular Formula: C26H24N4O2S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.16
• IUPAC Name: 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
• SMILES: COc1ccc(-n2c(C)cc(C(=O)CSc3nnc4cc(C)c5ccccc5n34)c2C)cc1
• InChI: InChI=1S/C26H24N4O2S/c1-16-13-25-27-28-26(30(25)23-8-6-5-7-21(16)23)33-15-24(31)22-14-17(2)29(18(22)3)19-9-11-20(32-4)12-10-19/h5-14H,15H2,1-4H3
• InChIKey: CINSWWUDHZGRML-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 61.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 982831) is 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is COc1ccc(-n2c(C)cc(C(=O)CSc3nnc4cc(C)c5ccccc5n34)c2C)cc1.

What is the InChIKey of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The InChIKey is CINSWWUDHZGRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-16-13-25-27-28-26(30(25)23-8-6-5-7-21(16)23)33-15-24(31)22-14-17(2)29(18(22)3)19-9-11-20(32-4)12-10-19/h5-14H,15H2,1-4H3.

What are the key properties of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 456.57 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 982831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).