3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

C24H19N3O2S — CID 8826298

About 3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 8826298) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 8826298
• Molecular Formula: C24H19N3O2S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.12
• IUPAC Name: 3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
• SMILES: CCc1oc2ccccc2c1/C=N\n1cnc2sc(C)c(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C24H19N3O2S/c1-3-19-18(17-11-7-8-12-20(17)29-19)13-26-27-14-25-23-22(24(27)28)21(15(2)30-23)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3/b26-13-
• InChIKey: PAVJLUOKSBSRPI-ZMFRSBBQSA-N
• XLogP: 5.62
• TPSA: 60.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 8826298) is 3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is CCc1oc2ccccc2c1/C=N\n1cnc2sc(C)c(-c3ccccc3)c2c1=O.

What is the InChIKey of 3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is PAVJLUOKSBSRPI-ZMFRSBBQSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-3-19-18(17-11-7-8-12-20(17)29-19)13-26-27-14-25-23-22(24(27)28)21(15(2)30-23)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3/b26-13-.

What are the key properties of 3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?

3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 413.50 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8826298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).