3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid

C10H14N2O3S — CID 5226945

IUPAC3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid
SMILESCCc1c(CC(C)C(=O)O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C10H14N2O3S/c1-3-6-7(4-5(2)9(14)15)11-10(16)12-8(6)13/h5H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyUZKHVXHHSPHFDS-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.26
Rot. Bonds4

About 3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid

3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid (PubChem CID 5226945) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid
PubChem CID5226945
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid
SMILESCCc1c(CC(C)C(=O)O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C10H14N2O3S/c1-3-6-7(4-5(2)9(14)15)11-10(16)12-8(6)13/h5H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyUZKHVXHHSPHFDS-UHFFFAOYSA-N
XLogP1.26
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid (CID 5226945) is 3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid is CCc1c(CC(C)C(=O)O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid?
The InChIKey is UZKHVXHHSPHFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-6-7(4-5(2)9(14)15)11-10(16)12-8(6)13/h5H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid?
3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid is sourced from PubChem (CID 5226945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).