5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one

C14H15BrN2OS — CID 43260395

IUPAC5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one
SMILESNc1ccc(=O)n(CCCSc2ccccc2Br)c1
InChIInChI=1S/C14H15BrN2OS/c15-12-4-1-2-5-13(12)19-9-3-8-17-10-11(16)6-7-14(17)18/h1-2,4-7,10H,3,8-9,16H2
InChIKeyOMFQNFBQOARZHC-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.38
Rot. Bonds5

About 5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one

5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one (PubChem CID 43260395) has the molecular formula C14H15BrN2OS and a molecular weight of 339.26 g/mol. Its IUPAC name is 5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one.

Molecular Properties

Compound Name5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one
PubChem CID43260395
Molecular FormulaC14H15BrN2OS
Molecular Weight339.26 g/mol
Exact Mass338.01
IUPAC Name5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one
SMILESNc1ccc(=O)n(CCCSc2ccccc2Br)c1
InChIInChI=1S/C14H15BrN2OS/c15-12-4-1-2-5-13(12)19-9-3-8-17-10-11(16)6-7-14(17)18/h1-2,4-7,10H,3,8-9,16H2
InChIKeyOMFQNFBQOARZHC-UHFFFAOYSA-N
XLogP3.38
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one?
The IUPAC name of 5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one (CID 43260395) is 5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one.
What is the SMILES notation for 5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one?
The canonical SMILES for 5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one is Nc1ccc(=O)n(CCCSc2ccccc2Br)c1.
What is the InChIKey of 5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one?
The InChIKey is OMFQNFBQOARZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS/c15-12-4-1-2-5-13(12)19-9-3-8-17-10-11(16)6-7-14(17)18/h1-2,4-7,10H,3,8-9,16H2.
What are the key properties of 5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one?
5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one has a molecular weight of 339.26 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[3-(2-bromophenyl)sulfanylpropyl]pyridin-2-one is sourced from PubChem (CID 43260395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).