1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone

C13H11BrN2OS — CID 113433119

IUPAC1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1cc(Sc2ccc(Br)cn2)ccc1N
InChIInChI=1S/C13H11BrN2OS/c1-8(17)11-6-10(3-4-12(11)15)18-13-5-2-9(14)7-16-13/h2-7H,15H2,1H3
InChIKeyGKZRACSKQIUJAA-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.78
Rot. Bonds3

About 1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone

1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone (PubChem CID 113433119) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
PubChem CID113433119
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1cc(Sc2ccc(Br)cn2)ccc1N
InChIInChI=1S/C13H11BrN2OS/c1-8(17)11-6-10(3-4-12(11)15)18-13-5-2-9(14)7-16-13/h2-7H,15H2,1H3
InChIKeyGKZRACSKQIUJAA-UHFFFAOYSA-N
XLogP3.78
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
CID 82972470
2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile
CID 113324167
5-bromo-2-(4-methylphenyl)sulfanylpyridine
CID 55219804
1-[2-amino-5-(1-methylimidazol-2-yl)sulfanylphenyl]ethanone
CID 113433105
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
2-[(5-bromo-2-pyridinyl)sulfanyl]-5-methylpyridin-4-amine
CID 83270139
5-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]pyridine-2-carboxamide
CID 114409719
5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine
CID 63237967
4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 115382255
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
1-[2-amino-5-(2-methoxyphenyl)sulfanylphenyl]ethanone
CID 104613424
4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide
CID 82900982

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone (CID 113433119) is 1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone is CC(=O)c1cc(Sc2ccc(Br)cn2)ccc1N.
What is the InChIKey of 1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone?
The InChIKey is GKZRACSKQIUJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c1-8(17)11-6-10(3-4-12(11)15)18-13-5-2-9(14)7-16-13/h2-7H,15H2,1H3.
What are the key properties of 1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone?
1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone has a molecular weight of 323.22 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone is sourced from PubChem (CID 113433119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).