11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H22N2O4S — CID 123132722

About 11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 123132722) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 123132722
• Molecular Formula: C25H22N2O4S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.13
• IUPAC Name: 11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccsc1)c1coc2ccc(O)c(CN3CC4CC(C3)c3cccc(=O)n3C4)c12
• InChI: InChI=1S/C25H22N2O4S/c28-21-4-5-22-24(19(13-31-22)25(30)16-6-7-32-14-16)18(21)12-26-9-15-8-17(11-26)20-2-1-3-23(29)27(20)10-15/h1-7,13-15,17,28H,8-12H2
• InChIKey: ZRTTYZNDJPHTRS-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 75.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 123132722) is 11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccsc1)c1coc2ccc(O)c(CN3CC4CC(C3)c3cccc(=O)n3C4)c12.

What is the InChIKey of 11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ZRTTYZNDJPHTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c28-21-4-5-22-24(19(13-31-22)25(30)16-6-7-32-14-16)18(21)12-26-9-15-8-17(11-26)20-2-1-3-23(29)27(20)10-15/h1-7,13-15,17,28H,8-12H2.

What are the key properties of 11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 446.53 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 123132722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).