6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid

C13H13BrN2O4S — CID 168668287

IUPAC6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
SMILESCC(=O)SCC1CC(=O)N(c2ccc(Br)c(C(=O)O)n2)C1
InChIInChI=1S/C13H13BrN2O4S/c1-7(17)21-6-8-4-11(18)16(5-8)10-3-2-9(14)12(15-10)13(19)20/h2-3,8H,4-6H2,1H3,(H,19,20)
InChIKeyUSNQOKCWYCVZKS-UHFFFAOYSA-N
MW373.23 g/mol
LogP2.17
Rot. Bonds4

About 6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid

6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid (PubChem CID 168668287) has the molecular formula C13H13BrN2O4S and a molecular weight of 373.23 g/mol. Its IUPAC name is 6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
PubChem CID168668287
Molecular FormulaC13H13BrN2O4S
Molecular Weight373.23 g/mol
Exact Mass371.98
IUPAC Name6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
SMILESCC(=O)SCC1CC(=O)N(c2ccc(Br)c(C(=O)O)n2)C1
InChIInChI=1S/C13H13BrN2O4S/c1-7(17)21-6-8-4-11(18)16(5-8)10-3-2-9(14)12(15-10)13(19)20/h2-3,8H,4-6H2,1H3,(H,19,20)
InChIKeyUSNQOKCWYCVZKS-UHFFFAOYSA-N
XLogP2.17
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid (CID 168668287) is 6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid is CC(=O)SCC1CC(=O)N(c2ccc(Br)c(C(=O)O)n2)C1.
What is the InChIKey of 6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid?
The InChIKey is USNQOKCWYCVZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S/c1-7(17)21-6-8-4-11(18)16(5-8)10-3-2-9(14)12(15-10)13(19)20/h2-3,8H,4-6H2,1H3,(H,19,20).
What are the key properties of 6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid?
6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid has a molecular weight of 373.23 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid is sourced from PubChem (CID 168668287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).