methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C6H6N2O3S — CID 142660274

IUPACmethyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)[nH]c1=S
InChIInChI=1S/C6H6N2O3S/c1-11-5(9)3-2-7-6(10)8-4(3)12/h2H,1H3,(H2,7,8,10,12)
InChIKeyYXYHUSLIIDEZOW-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.22
Rot. Bonds1

About methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate

methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 142660274) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID142660274
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Namemethyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)[nH]c1=S
InChIInChI=1S/C6H6N2O3S/c1-11-5(9)3-2-7-6(10)8-4(3)12/h2H,1H3,(H2,7,8,10,12)
InChIKeyYXYHUSLIIDEZOW-UHFFFAOYSA-N
XLogP0.22
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 142660292
methyl 3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 12848812
methyl 6-amino-4-oxo-1H-pyridine-3-carboxylate
CID 90741354
dimethyl 5-methyl-6-oxo-1H-pyridine-3,4-dicarboxylate
CID 15441123
dimethyl 3-methoxy-4-oxo-1H-pyridine-2,5-dicarboxylate
CID 126633344
methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 130851780
5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one
CID 87152998
3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid
CID 70300022
N-(1-hydroxy-3-methoxypropan-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 106182249
hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 141245679
methyl 5-amino-2-oxo-1H-pyridine-4-carboxylate
CID 82413441
dimethyl thiophene-3,4-dicarboxylate
CID 58401193

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 142660274) is methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate is COC(=O)c1c[nH]c(=O)[nH]c1=S.
What is the InChIKey of methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is YXYHUSLIIDEZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c1-11-5(9)3-2-7-6(10)8-4(3)12/h2H,1H3,(H2,7,8,10,12).
What are the key properties of methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 186.19 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 142660274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).