ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate

C10H14N2O3S — CID 4639331

IUPACethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
SMILESCCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C10H14N2O3S/c1-4-15-9(14)5(2)7-6(3)11-10(16)12-8(7)13/h5H,4H2,1-3H3,(H2,11,12,13,16)
InChIKeyXJBQOZRPSGZHPV-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.41
Rot. Bonds3

About ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate

ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate (PubChem CID 4639331) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
PubChem CID4639331
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Nameethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
SMILESCCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C10H14N2O3S/c1-4-15-9(14)5(2)7-6(3)11-10(16)12-8(7)13/h5H,4H2,1-3H3,(H2,11,12,13,16)
InChIKeyXJBQOZRPSGZHPV-UHFFFAOYSA-N
XLogP1.41
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
The IUPAC name of ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate (CID 4639331) is ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate.
What is the SMILES notation for ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
The canonical SMILES for ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate is CCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O.
What is the InChIKey of ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
The InChIKey is XJBQOZRPSGZHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-4-15-9(14)5(2)7-6(3)11-10(16)12-8(7)13/h5H,4H2,1-3H3,(H2,11,12,13,16).
What are the key properties of ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate has a molecular weight of 242.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate is sourced from PubChem (CID 4639331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).