5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one

C20H15N3O5S — CID 9299028

About 5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one

5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one (PubChem CID 9299028) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 9299028
• Molecular Formula: C20H15N3O5S
• Molecular Weight: 409.42 g/mol
• Exact Mass: 409.07
• IUPAC Name: 5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
• SMILES: COc1cc(/C=N\n2cnc3scc(-c4ccco4)c3c2=O)cc2c1OCCO2
• InChI: InChI=1S/C20H15N3O5S/c1-25-15-7-12(8-16-18(15)28-6-5-27-16)9-22-23-11-21-19-17(20(23)24)13(10-29-19)14-3-2-4-26-14/h2-4,7-11H,5-6H2,1H3/b22-9-
• InChIKey: FOILWMZBNBMGQL-AFPJDJCSSA-N
• XLogP: 3.38
• TPSA: 88.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.42
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one (CID 9299028) is 5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one is COc1cc(/C=N\n2cnc3scc(-c4ccco4)c3c2=O)cc2c1OCCO2.

What is the InChIKey of 5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is FOILWMZBNBMGQL-AFPJDJCSSA-N. The full InChI is InChI=1S/C20H15N3O5S/c1-25-15-7-12(8-16-18(15)28-6-5-27-16)9-22-23-11-21-19-17(20(23)24)13(10-29-19)14-3-2-4-26-14/h2-4,7-11H,5-6H2,1H3/b22-9-.

What are the key properties of 5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?

5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 409.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9299028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).