1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C16H15F2N3O2S — CID 44823590

About 1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 44823590) has the molecular formula C16H15F2N3O2S and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 44823590
• Molecular Formula: C16H15F2N3O2S
• Molecular Weight: 351.38 g/mol
• Exact Mass: 351.09
• IUPAC Name: 1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
• SMILES: CCC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccco3)nc21
• InChI: InChI=1S/C16H15F2N3O2S/c1-3-8(2)21-14-12(15(22)20-16(21)24)9(13(17)18)7-10(19-14)11-5-4-6-23-11/h4-8,13H,3H2,1-2H3,(H,20,22,24)
• InChIKey: PRWOWGGLSTVEGF-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.38
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 44823590) is 1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CCC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccco3)nc21.

What is the InChIKey of 1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?

The InChIKey is PRWOWGGLSTVEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O2S/c1-3-8(2)21-14-12(15(22)20-16(21)24)9(13(17)18)7-10(19-14)11-5-4-6-23-11/h4-8,13H,3H2,1-2H3,(H,20,22,24).

What are the key properties of 1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?

1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 351.38 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 44823590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).