3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate

C11H14N2O3S — CID 166946371

IUPAC3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C11H14N2O3S/c1-8(2)10(15)16-7-3-5-13-6-4-9(14)12-11(13)17/h4,6H,1,3,5,7H2,2H3,(H,12,14,17)
InChIKeyWZYBVYXXAVOYQA-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.42
Rot. Bonds5

About 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate

3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate (PubChem CID 166946371) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate
PubChem CID166946371
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C11H14N2O3S/c1-8(2)10(15)16-7-3-5-13-6-4-9(14)12-11(13)17/h4,6H,1,3,5,7H2,2H3,(H,12,14,17)
InChIKeyWZYBVYXXAVOYQA-UHFFFAOYSA-N
XLogP1.42
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate?
The IUPAC name of 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate (CID 166946371) is 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCn1ccc(=O)[nH]c1=S.
What is the InChIKey of 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate?
The InChIKey is WZYBVYXXAVOYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-8(2)10(15)16-7-3-5-13-6-4-9(14)12-11(13)17/h4,6H,1,3,5,7H2,2H3,(H,12,14,17).
What are the key properties of 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate?
3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate has a molecular weight of 254.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 166946371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).