2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid

C12H8BrFN2O2S — CID 83206945

IUPAC2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Sc2ccc(Br)cn2)c1C(=O)O
InChIInChI=1S/C12H8BrFN2O2S/c13-6-1-4-9(16-5-6)19-8-3-2-7(14)11(15)10(8)12(17)18/h1-5H,15H2,(H,17,18)
InChIKeyCSJVONYCNYFGFL-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.41
Rot. Bonds3

About 2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid

2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid (PubChem CID 83206945) has the molecular formula C12H8BrFN2O2S and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
PubChem CID83206945
Molecular FormulaC12H8BrFN2O2S
Molecular Weight343.18 g/mol
Exact Mass341.95
IUPAC Name2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Sc2ccc(Br)cn2)c1C(=O)O
InChIInChI=1S/C12H8BrFN2O2S/c13-6-1-4-9(16-5-6)19-8-3-2-7(14)11(15)10(8)12(17)18/h1-5H,15H2,(H,17,18)
InChIKeyCSJVONYCNYFGFL-UHFFFAOYSA-N
XLogP3.41
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid (CID 83206945) is 2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid is Nc1c(F)ccc(Sc2ccc(Br)cn2)c1C(=O)O.
What is the InChIKey of 2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid?
The InChIKey is CSJVONYCNYFGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O2S/c13-6-1-4-9(16-5-6)19-8-3-2-7(14)11(15)10(8)12(17)18/h1-5H,15H2,(H,17,18).
What are the key properties of 2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid?
2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid has a molecular weight of 343.18 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid is sourced from PubChem (CID 83206945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).