1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H12BrFN2OS — CID 168671324

IUPAC1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNc1cc(F)c(Br)cc1N1CC(CS)CC1=O
InChIInChI=1S/C11H12BrFN2OS/c12-7-2-10(9(14)3-8(7)13)15-4-6(5-17)1-11(15)16/h2-3,6,17H,1,4-5,14H2
InChIKeyXGZDKBWNUIHANC-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.45
Rot. Bonds2

About 1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671324) has the molecular formula C11H12BrFN2OS and a molecular weight of 319.20 g/mol. Its IUPAC name is 1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671324
Molecular FormulaC11H12BrFN2OS
Molecular Weight319.20 g/mol
Exact Mass317.98
IUPAC Name1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNc1cc(F)c(Br)cc1N1CC(CS)CC1=O
InChIInChI=1S/C11H12BrFN2OS/c12-7-2-10(9(14)3-8(7)13)15-4-6(5-17)1-11(15)16/h2-3,6,17H,1,4-5,14H2
InChIKeyXGZDKBWNUIHANC-UHFFFAOYSA-N
XLogP2.45
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671293
[1-(2-amino-4-bromo-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682321
1-(2-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
1-(2-amino-4,5-dibromophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663363
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671264
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432
1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672242
1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670121
1-(2-amino-4-bromo-5-fluorophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718565
1-(2-amino-6-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672168
1-(6-amino-2,3-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671334

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671324) is 1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is Nc1cc(F)c(Br)cc1N1CC(CS)CC1=O.
What is the InChIKey of 1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is XGZDKBWNUIHANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2OS/c12-7-2-10(9(14)3-8(7)13)15-4-6(5-17)1-11(15)16/h2-3,6,17H,1,4-5,14H2.
What are the key properties of 1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 319.20 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).