1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H25N5O3S — CID 2659723

About 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2659723) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 2659723
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(CCOC)c3C)nnc12
• InChI: InChI=1S/C23H25N5O3S/c1-5-10-27-21(30)17-8-6-7-9-19(17)28-22(27)24-25-23(28)32-14-20(29)18-13-15(2)26(16(18)3)11-12-31-4/h5-9,13H,1,10-12,14H2,2-4H3
• InChIKey: RGTXVRCKSDFMDH-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 83.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2659723) is 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(CCOC)c3C)nnc12.

What is the InChIKey of 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is RGTXVRCKSDFMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-5-10-27-21(30)17-8-6-7-9-19(17)28-22(27)24-25-23(28)32-14-20(29)18-13-15(2)26(16(18)3)11-12-31-4/h5-9,13H,1,10-12,14H2,2-4H3.

What are the key properties of 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 451.55 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2659723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).