2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate

C15H22N2O5S — CID 169034335

IUPAC2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C15H22N2O5S/c1-12(2)14(19)22-11-10-21-9-8-20-7-3-5-17-6-4-13(18)16-15(17)23/h4,6H,1,3,5,7-11H2,2H3,(H,16,18,23)
InChIKeyZNCQPTJHXRJEBB-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.45
Rot. Bonds11

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

2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 169034335) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID169034335
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C15H22N2O5S/c1-12(2)14(19)22-11-10-21-9-8-20-7-3-5-17-6-4-13(18)16-15(17)23/h4,6H,1,3,5,7-11H2,2H3,(H,16,18,23)
InChIKeyZNCQPTJHXRJEBB-UHFFFAOYSA-N
XLogP1.45
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate (CID 169034335) is 2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCOCCCn1ccc(=O)[nH]c1=S.
What is the InChIKey of 2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is ZNCQPTJHXRJEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-12(2)14(19)22-11-10-21-9-8-20-7-3-5-17-6-4-13(18)16-15(17)23/h4,6H,1,3,5,7-11H2,2H3,(H,16,18,23).
What are the key properties of 2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate?
2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 342.42 g/mol, XLogP of 1.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 169034335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).