ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate

C9H12N2O3S — CID 62402562

IUPACethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C9H12N2O3S/c1-2-14-8(13)4-6-11-5-3-7(12)10-9(11)15/h3,5H,2,4,6H2,1H3,(H,10,12,15)
InChIKeyWJHRRJDWFWTSEK-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.86
Rot. Bonds4

About ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate

ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate (PubChem CID 62402562) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate
PubChem CID62402562
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Nameethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C9H12N2O3S/c1-2-14-8(13)4-6-11-5-3-7(12)10-9(11)15/h3,5H,2,4,6H2,1H3,(H,10,12,15)
InChIKeyWJHRRJDWFWTSEK-UHFFFAOYSA-N
XLogP0.86
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(2,4-dioxopyrimidin-1-yl)propanoate
CID 740320
6-Amino-1-(3-methoxypropyl)-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one
CID 19616892
1-(2-Ethoxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 53683659
Ethyl 4-oxo-2-sulfanylidenepyrimidine-1-carboxylate
CID 54283407
3-(4-Oxo-2-sulfanylidenepyrimidin-1-yl)propyl prop-2-enoate
CID 166946340
3-(4-Oxo-2-sulfanylidenepyrimidin-1-yl)propyl 2-methylprop-2-enoate
CID 166946371
2-[2-[3-(4-Oxo-2-sulfanylidenepyrimidin-1-yl)propoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 169034335
6-(4-Oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate
CID 169034368
3-(2,4-Dioxopyrimidin-1-yl)propyl propanoate
CID 169034415
3-(4-Oxo-2-sulfanylidenepyrimidin-1-yl)propyl propanoate
CID 169034419
3-[2,4-Bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate
CID 169034440
3-(2-Oxo-4-sulfanylidenepyrimidin-1-yl)propyl propanoate
CID 169034532

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate?
The IUPAC name of ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate (CID 62402562) is ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate is CCOC(=O)CCn1ccc(=O)[nH]c1=S.
What is the InChIKey of ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate?
The InChIKey is WJHRRJDWFWTSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-2-14-8(13)4-6-11-5-3-7(12)10-9(11)15/h3,5H,2,4,6H2,1H3,(H,10,12,15).
What are the key properties of ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate?
ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate has a molecular weight of 228.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate is sourced from PubChem (CID 62402562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).