methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate

C11H11BrN2O3S — CID 168708408

IUPACmethyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1N1CC(S)CC1=O
InChIInChI=1S/C11H11BrN2O3S/c1-17-11(16)10-8(2-6(12)4-13-10)14-5-7(18)3-9(14)15/h2,4,7,18H,3,5H2,1H3
InChIKeyYQXHTUNQGIUDNV-UHFFFAOYSA-N
MW331.19 g/mol
LogP1.67
Rot. Bonds2

About methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate

methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate (PubChem CID 168708408) has the molecular formula C11H11BrN2O3S and a molecular weight of 331.19 g/mol. Its IUPAC name is methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate
PubChem CID168708408
Molecular FormulaC11H11BrN2O3S
Molecular Weight331.19 g/mol
Exact Mass329.97
IUPAC Namemethyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1N1CC(S)CC1=O
InChIInChI=1S/C11H11BrN2O3S/c1-17-11(16)10-8(2-6(12)4-13-10)14-5-7(18)3-9(14)15/h2,4,7,18H,3,5H2,1H3
InChIKeyYQXHTUNQGIUDNV-UHFFFAOYSA-N
XLogP1.67
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate
CID 168670004
methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168696387
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate
CID 168666675
methyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420
methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate
CID 168708485
methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 168709030
methyl 3-fluoro-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708423
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid
CID 168661089
methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708465
dimethyl 5-bromopyridine-2,3-dicarboxylate
CID 53423993
methyl 5-bromo-3-(cyclopropylamino)pyridine-2-carboxylate
CID 176578760
1-(2-amino-5-bromo-3-fluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710377

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate (CID 168708408) is methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate is COC(=O)c1ncc(Br)cc1N1CC(S)CC1=O.
What is the InChIKey of methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate?
The InChIKey is YQXHTUNQGIUDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3S/c1-17-11(16)10-8(2-6(12)4-13-10)14-5-7(18)3-9(14)15/h2,4,7,18H,3,5H2,1H3.
What are the key properties of methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate?
methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate has a molecular weight of 331.19 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 168708408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).