2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone

C23H18N4O2S — CID 9381228

About 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone

2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone (PubChem CID 9381228) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone
• PubChem CID: 9381228
• Molecular Formula: C23H18N4O2S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.12
• IUPAC Name: 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone
• SMILES: Cc1cc(C(=O)CSc2ncnc3c2oc2ccccc23)c(C)n1-c1ccccn1
• InChI: InChI=1S/C23H18N4O2S/c1-14-11-17(15(2)27(14)20-9-5-6-10-24-20)18(28)12-30-23-22-21(25-13-26-23)16-7-3-4-8-19(16)29-22/h3-11,13H,12H2,1-2H3
• InChIKey: VXMVISUTLFVJAL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 73.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	5.15
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 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone?

The IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone (CID 9381228) is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone.

What is the SMILES notation for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone?

The canonical SMILES for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2ncnc3c2oc2ccccc23)c(C)n1-c1ccccn1.

What is the InChIKey of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone?

The InChIKey is VXMVISUTLFVJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-14-11-17(15(2)27(14)20-9-5-6-10-24-20)18(28)12-30-23-22-21(25-13-26-23)16-7-3-4-8-19(16)29-22/h3-11,13H,12H2,1-2H3.

What are the key properties of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone?

2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone has a molecular weight of 414.49 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 9381228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).