2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide

C13H13BrN2OS — CID 113255164

IUPAC2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide
SMILESCCc1ccc(CNC(=O)c2cccnc2Br)s1
InChIInChI=1S/C13H13BrN2OS/c1-2-9-5-6-10(18-9)8-16-13(17)11-4-3-7-15-12(11)14/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyNHPZXUNNEUUYON-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.40
Rot. Bonds4

About 2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide

2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 113255164) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide
PubChem CID113255164
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide
SMILESCCc1ccc(CNC(=O)c2cccnc2Br)s1
InChIInChI=1S/C13H13BrN2OS/c1-2-9-5-6-10(18-9)8-16-13(17)11-4-3-7-15-12(11)14/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyNHPZXUNNEUUYON-UHFFFAOYSA-N
XLogP3.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.40
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

2-bromo-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 103752450
2-bromo-N-[(2-ethylphenyl)methyl]pyridine-3-carboxamide
CID 103752820
3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-fluorobenzamide
CID 106544261
methyl 2-[(2-bromopyridine-3-carbonyl)amino]acetate
CID 103752231
5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 99355657
2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 114037105
2-bromo-N-[(1-methylpyrrol-2-yl)methyl]pyridine-3-carboxamide
CID 103755664
N-[(5-ethylthiophen-2-yl)methyl]-3-hydroxypyridine-4-carboxamide
CID 113252821
3-amino-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]benzamide
CID 106006505
2-(2-aminoethyl)-N-[(5-ethylthiophen-2-yl)methyl]benzamide
CID 106011853
2-bromo-N-[(2R)-2-hydroxypropyl]pyridine-3-carboxamide
CID 103886003
2-(methylamino)-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 62179696

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide (CID 113255164) is 2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide is CCc1ccc(CNC(=O)c2cccnc2Br)s1.
What is the InChIKey of 2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide?
The InChIKey is NHPZXUNNEUUYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-2-9-5-6-10(18-9)8-16-13(17)11-4-3-7-15-12(11)14/h3-7H,2,8H2,1H3,(H,16,17).
What are the key properties of 2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide?
2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 325.23 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 113255164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).