1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one

C12H10BrN3OS — CID 168710141

IUPAC1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1ccc2nccnc2c1Br
InChIInChI=1S/C12H10BrN3OS/c13-11-9(16-6-7(18)5-10(16)17)2-1-8-12(11)15-4-3-14-8/h1-4,7,18H,5-6H2
InChIKeyMAKUQPGCZHDSNC-UHFFFAOYSA-N
MW324.20 g/mol
LogP2.43
Rot. Bonds1

About 1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one

1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168710141) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is 1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168710141
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1ccc2nccnc2c1Br
InChIInChI=1S/C12H10BrN3OS/c13-11-9(16-6-7(18)5-10(16)17)2-1-8-12(11)15-4-3-14-8/h1-4,7,18H,5-6H2
InChIKeyMAKUQPGCZHDSNC-UHFFFAOYSA-N
XLogP2.43
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509059
1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710062
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-(4-aminopyrimidin-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710625
1-(6-bromoquinazolin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168710333
1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710389
1-pyridazin-4-yl-4-sulfanylpyrrolidin-2-one
CID 168710654
1-(2-chloro-6-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168708954
1-(2-chlorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710154
1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708351
1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709953
1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710016

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one (CID 168710141) is 1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1ccc2nccnc2c1Br.
What is the InChIKey of 1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is MAKUQPGCZHDSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS/c13-11-9(16-6-7(18)5-10(16)17)2-1-8-12(11)15-4-3-14-8/h1-4,7,18H,5-6H2.
What are the key properties of 1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one?
1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 324.20 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168710141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).