2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

C7H8N2O3S — CID 28690738

IUPAC2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCn1c(=S)[nH]cc(CC(=O)O)c1=O
InChIInChI=1S/C7H8N2O3S/c1-9-6(12)4(2-5(10)11)3-8-7(9)13/h3H,2H2,1H3,(H,8,13)(H,10,11)
InChIKeyVOKMNETZAHTPHN-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.07
Rot. Bonds2

About 2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 28690738) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID28690738
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCn1c(=S)[nH]cc(CC(=O)O)c1=O
InChIInChI=1S/C7H8N2O3S/c1-9-6(12)4(2-5(10)11)3-8-7(9)13/h3H,2H2,1H3,(H,8,13)(H,10,11)
InChIKeyVOKMNETZAHTPHN-UHFFFAOYSA-N
XLogP0.07
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid 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 2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 28690738) is 2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is Cn1c(=S)[nH]cc(CC(=O)O)c1=O.
What is the InChIKey of 2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is VOKMNETZAHTPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-9-6(12)4(2-5(10)11)3-8-7(9)13/h3H,2H2,1H3,(H,8,13)(H,10,11).
What are the key properties of 2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 200.22 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 28690738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).