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

C13H13BrN2OS — CID 43260396

IUPAC5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one
SMILESNc1ccc(=O)n(CCSc2ccccc2Br)c1
InChIInChI=1S/C13H13BrN2OS/c14-11-3-1-2-4-12(11)18-8-7-16-9-10(15)5-6-13(16)17/h1-6,9H,7-8,15H2
InChIKeyNWHNUQUULBTLSS-UHFFFAOYSA-N
MW325.23 g/mol
LogP2.99
Rot. Bonds4

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

5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one (PubChem CID 43260396) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one.

Molecular Properties

Compound Name5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one
PubChem CID43260396
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one
SMILESNc1ccc(=O)n(CCSc2ccccc2Br)c1
InChIInChI=1S/C13H13BrN2OS/c14-11-3-1-2-4-12(11)18-8-7-16-9-10(15)5-6-13(16)17/h1-6,9H,7-8,15H2
InChIKeyNWHNUQUULBTLSS-UHFFFAOYSA-N
XLogP2.99
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one?
The IUPAC name of 5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one (CID 43260396) is 5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one.
What is the SMILES notation for 5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one?
The canonical SMILES for 5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one is Nc1ccc(=O)n(CCSc2ccccc2Br)c1.
What is the InChIKey of 5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one?
The InChIKey is NWHNUQUULBTLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-11-3-1-2-4-12(11)18-8-7-16-9-10(15)5-6-13(16)17/h1-6,9H,7-8,15H2.
What are the key properties of 5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one?
5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one has a molecular weight of 325.23 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(2-bromophenyl)sulfanylethyl]pyridin-2-one is sourced from PubChem (CID 43260396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).