4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid

C11H11N3O4S — CID 168706954

IUPAC4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid
SMILESCC(=O)SC1CC(=O)N(c2ncncc2C(=O)O)C1
InChIInChI=1S/C11H11N3O4S/c1-6(15)19-7-2-9(16)14(4-7)10-8(11(17)18)3-12-5-13-10/h3,5,7H,2,4H2,1H3,(H,17,18)
InChIKeySAJPBUKJJDUZMJ-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.56
Rot. Bonds3

About 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid

4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid (PubChem CID 168706954) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid
PubChem CID168706954
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid
SMILESCC(=O)SC1CC(=O)N(c2ncncc2C(=O)O)C1
InChIInChI=1S/C11H11N3O4S/c1-6(15)19-7-2-9(16)14(4-7)10-8(11(17)18)3-12-5-13-10/h3,5,7H,2,4H2,1H3,(H,17,18)
InChIKeySAJPBUKJJDUZMJ-UHFFFAOYSA-N
XLogP0.56
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(5-bromopyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706952
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706955
S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705882
4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168677386
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid
CID 168706322
S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705604
S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705384
S-[1-(5-chloro-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705434
S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706709
S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707385

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid (CID 168706954) is 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid is CC(=O)SC1CC(=O)N(c2ncncc2C(=O)O)C1.
What is the InChIKey of 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid?
The InChIKey is SAJPBUKJJDUZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-6(15)19-7-2-9(16)14(4-7)10-8(11(17)18)3-12-5-13-10/h3,5,7H,2,4H2,1H3,(H,17,18).
What are the key properties of 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid?
4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid has a molecular weight of 281.29 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 168706954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).