[6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate

C14H17FN2O4S — CID 169034349

IUPAC[6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=O)n1cc(F)c(=O)[nH]c1=S
InChIInChI=1S/C14H17FN2O4S/c1-9(2)13(20)21-7-5-3-4-6-11(18)17-8-10(15)12(19)16-14(17)22/h8H,1,3-7H2,2H3,(H,16,19,22)
InChIKeyUKQDYWVJSOIJJN-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.36
Rot. Bonds7

About [6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate

[6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate (PubChem CID 169034349) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is [6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
PubChem CID169034349
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC Name[6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=O)n1cc(F)c(=O)[nH]c1=S
InChIInChI=1S/C14H17FN2O4S/c1-9(2)13(20)21-7-5-3-4-6-11(18)17-8-10(15)12(19)16-14(17)22/h8H,1,3-7H2,2H3,(H,16,19,22)
InChIKeyUKQDYWVJSOIJJN-UHFFFAOYSA-N
XLogP2.36
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The IUPAC name of [6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate (CID 169034349) is [6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCC(=O)n1cc(F)c(=O)[nH]c1=S.
What is the InChIKey of [6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The InChIKey is UKQDYWVJSOIJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4S/c1-9(2)13(20)21-7-5-3-4-6-11(18)17-8-10(15)12(19)16-14(17)22/h8H,1,3-7H2,2H3,(H,16,19,22).
What are the key properties of [6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
[6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate has a molecular weight of 328.37 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 169034349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).