5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide

C11H14BrClN2OS — CID 115604487

IUPAC5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide
SMILESCSC(C)CCNC(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C11H14BrClN2OS/c1-7(17-2)3-4-14-11(16)9-5-8(12)6-15-10(9)13/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyTUSHFPRHZVFKPX-UHFFFAOYSA-N
MW337.67 g/mol
LogP3.37
Rot. Bonds5

About 5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide

5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide (PubChem CID 115604487) has the molecular formula C11H14BrClN2OS and a molecular weight of 337.67 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide
PubChem CID115604487
Molecular FormulaC11H14BrClN2OS
Molecular Weight337.67 g/mol
Exact Mass335.97
IUPAC Name5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide
SMILESCSC(C)CCNC(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C11H14BrClN2OS/c1-7(17-2)3-4-14-11(16)9-5-8(12)6-15-10(9)13/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyTUSHFPRHZVFKPX-UHFFFAOYSA-N
XLogP3.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.67
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-(2-methylsulfanylpropyl)pyridine-3-carboxamide
CID 115759495
N-(4-amino-4-oxobutyl)-5-bromo-2-chloropyridine-3-carboxamide
CID 62000055
5-bromo-2-chloro-N-[2-(2-methoxyethoxy)ethyl]pyridine-3-carboxamide
CID 62001049
5-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 114037155
5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-sulfonamide
CID 115604204
2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide
CID 115604079
5-bromo-N-(2-butoxyethyl)-2-chloropyridine-3-carboxamide
CID 62000850
2-amino-5-bromo-N-(3-methylbutyl)pyridine-3-carboxamide
CID 62152701
5-bromo-2-(methylamino)-N-(2-methylsulfanylpropyl)pyridine-3-carboxamide
CID 113466911
5-bromo-2-chloro-N-[2-(dimethylamino)-4-methylpentyl]pyridine-3-carboxamide
CID 62000661
5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
CID 78991392
N-(4-amino-4-oxobutan-2-yl)-5-bromo-2-chloropyridine-3-carboxamide
CID 115664789

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide?
The IUPAC name of 5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide (CID 115604487) is 5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide is CSC(C)CCNC(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide?
The InChIKey is TUSHFPRHZVFKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2OS/c1-7(17-2)3-4-14-11(16)9-5-8(12)6-15-10(9)13/h5-7H,3-4H2,1-2H3,(H,14,16).
What are the key properties of 5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide?
5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide has a molecular weight of 337.67 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 115604487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).