2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide

C13H13BrN2OS — CID 113255745

IUPAC2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide
SMILESCc1cc(CNC(=O)c2ccnc(Br)c2)sc1C
InChIInChI=1S/C13H13BrN2OS/c1-8-5-11(18-9(8)2)7-16-13(17)10-3-4-15-12(14)6-10/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyFDKQQCFJPKORRA-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.45
Rot. Bonds3

About 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide

2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide (PubChem CID 113255745) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide
PubChem CID113255745
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide
SMILESCc1cc(CNC(=O)c2ccnc(Br)c2)sc1C
InChIInChI=1S/C13H13BrN2OS/c1-8-5-11(18-9(8)2)7-16-13(17)10-3-4-15-12(14)6-10/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyFDKQQCFJPKORRA-UHFFFAOYSA-N
XLogP3.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.45
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

3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
CID 107999567
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 103752547
3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methylbenzamide
CID 104852791
2-bromo-N-[(4-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 114037435
4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-3-hydroxybenzamide
CID 107075489
3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-fluorobenzamide
CID 65241104
N-[(4,5-dimethylthiophen-2-yl)methyl]-4-hydrazinylbenzamide
CID 65245855
2-bromo-N-(1,3-thiazol-4-ylmethyl)pyridine-4-carboxamide
CID 103755038
4-cyano-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
CID 65243956
2-bromo-N-(thiophen-3-ylmethyl)pyridine-4-carboxamide
CID 103752408
N-[(4,5-dimethylthiophen-2-yl)methyl]-5-hydroxypyridine-3-carboxamide
CID 65244137
3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzamide
CID 65241851

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide (CID 113255745) is 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide is Cc1cc(CNC(=O)c2ccnc(Br)c2)sc1C.
What is the InChIKey of 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide?
The InChIKey is FDKQQCFJPKORRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-8-5-11(18-9(8)2)7-16-13(17)10-3-4-15-12(14)6-10/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide?
2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide has a molecular weight of 325.23 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 113255745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).