[6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate

C16H22N2O4S — CID 169034558

IUPAC[6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=O)n1ccc(=S)n(CC)c1=O
InChIInChI=1S/C16H22N2O4S/c1-4-17-14(23)9-10-18(16(17)21)13(19)8-6-5-7-11-22-15(20)12(2)3/h9-10H,2,4-8,11H2,1,3H3
InChIKeyWFTLRROOUVWGGV-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.72
Rot. Bonds8

About [6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate

[6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate (PubChem CID 169034558) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
PubChem CID169034558
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name[6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=O)n1ccc(=S)n(CC)c1=O
InChIInChI=1S/C16H22N2O4S/c1-4-17-14(23)9-10-18(16(17)21)13(19)8-6-5-7-11-22-15(20)12(2)3/h9-10H,2,4-8,11H2,1,3H3
InChIKeyWFTLRROOUVWGGV-UHFFFAOYSA-N
XLogP2.72
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

[6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 166946412
[6-(2-ethylsulfanyl-4-oxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034606
[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034515
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
6-(2,4-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
CID 170124459
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189

Frequently Asked Questions

What is the IUPAC name of [6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The IUPAC name of [6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate (CID 169034558) is [6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCC(=O)n1ccc(=S)n(CC)c1=O.
What is the InChIKey of [6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The InChIKey is WFTLRROOUVWGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-4-17-14(23)9-10-18(16(17)21)13(19)8-6-5-7-11-22-15(20)12(2)3/h9-10H,2,4-8,11H2,1,3H3.
What are the key properties of [6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
[6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate has a molecular weight of 338.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 169034558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).