methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate

C10H11N3O3S — CID 168708485

IUPACmethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CC(S)CC2=O)nc1
InChIInChI=1S/C10H11N3O3S/c1-16-9(15)6-3-11-10(12-4-6)13-5-7(17)2-8(13)14/h3-4,7,17H,2,5H2,1H3
InChIKeyGXGBBKHTSUDSLO-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.30
Rot. Bonds2

About methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate

methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate (PubChem CID 168708485) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate
PubChem CID168708485
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Namemethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CC(S)CC2=O)nc1
InChIInChI=1S/C10H11N3O3S/c1-16-9(15)6-3-11-10(12-4-6)13-5-7(17)2-8(13)14/h3-4,7,17H,2,5H2,1H3
InChIKeyGXGBBKHTSUDSLO-UHFFFAOYSA-N
XLogP0.30
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylate
CID 168696464
[2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid
CID 168710746
methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708465
methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate
CID 168708408
methyl 3-fluoro-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708423
methyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420
1-(5-methoxycarbonylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 156541249
methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 168709030
methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708416
1-(5-methoxypyrazin-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708682
4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168710214
ethyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 168680845

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate (CID 168708485) is methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CC(S)CC2=O)nc1.
What is the InChIKey of methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate?
The InChIKey is GXGBBKHTSUDSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-16-9(15)6-3-11-10(12-4-6)13-5-7(17)2-8(13)14/h3-4,7,17H,2,5H2,1H3.
What are the key properties of methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate?
methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 168708485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).