2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid

C12H13N3O4S — CID 168668510

IUPAC2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(=O)SCC1CC(=O)N(c2ncc(C(=O)O)cn2)C1
InChIInChI=1S/C12H13N3O4S/c1-7(16)20-6-8-2-10(17)15(5-8)12-13-3-9(4-14-12)11(18)19/h3-4,8H,2,5-6H2,1H3,(H,18,19)
InChIKeyRXVHFENMEYJREJ-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.81
Rot. Bonds4

About 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid

2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 168668510) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID168668510
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(=O)SCC1CC(=O)N(c2ncc(C(=O)O)cn2)C1
InChIInChI=1S/C12H13N3O4S/c1-7(16)20-6-8-2-10(17)15(5-8)12-13-3-9(4-14-12)11(18)19/h3-4,8H,2,5-6H2,1H3,(H,18,19)
InChIKeyRXVHFENMEYJREJ-UHFFFAOYSA-N
XLogP0.81
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.81
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-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168668682
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056
S-[[1-(4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667379
S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669022
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[1-(5-chloropyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668505
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349
3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid
CID 168667028

Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid (CID 168668510) is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid is CC(=O)SCC1CC(=O)N(c2ncc(C(=O)O)cn2)C1.
What is the InChIKey of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is RXVHFENMEYJREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-7(16)20-6-8-2-10(17)15(5-8)12-13-3-9(4-14-12)11(18)19/h3-4,8H,2,5-6H2,1H3,(H,18,19).
What are the key properties of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 168668510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).