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

C16H15F2N3O2S — CID 44823590

IUPAC1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccco3)nc21
InChIInChI=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)
InChIKeyPRWOWGGLSTVEGF-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.62
Rot. Bonds4

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 Name1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID44823590
Molecular FormulaC16H15F2N3O2S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccco3)nc21
InChIInChI=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)
InChIKeyPRWOWGGLSTVEGF-UHFFFAOYSA-N
XLogP4.62
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).