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

C13H12BrClN2OS — CID 99355657

IUPAC5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide
SMILESCCc1ccc(CNC(=O)c2cc(Br)cnc2Cl)s1
InChIInChI=1S/C13H12BrClN2OS/c1-2-9-3-4-10(19-9)7-17-13(18)11-5-8(14)6-16-12(11)15/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyVNBQYAAYVZXVKA-UHFFFAOYSA-N
MW359.68 g/mol
LogP4.05
Rot. Bonds4

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

5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 99355657) has the molecular formula C13H12BrClN2OS and a molecular weight of 359.68 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide
PubChem CID99355657
Molecular FormulaC13H12BrClN2OS
Molecular Weight359.68 g/mol
Exact Mass357.95
IUPAC Name5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide
SMILESCCc1ccc(CNC(=O)c2cc(Br)cnc2Cl)s1
InChIInChI=1S/C13H12BrClN2OS/c1-2-9-3-4-10(19-9)7-17-13(18)11-5-8(14)6-16-12(11)15/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyVNBQYAAYVZXVKA-UHFFFAOYSA-N
XLogP4.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.68
LogP ≤ 54.05
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-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803639
2-bromo-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 113255164
5-bromo-2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 62000467
5-bromo-2-chloro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyridine-3-carboxamide
CID 71861931
5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 62000615
5-bromo-N-(2-butoxyethyl)-2-chloropyridine-3-carboxamide
CID 62000850
2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803661
5-bromo-2-chloro-N-[(1-methylcyclopropyl)methyl]pyridine-3-carboxamide
CID 103722174
5-bromo-2-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-carboxamide
CID 62000214
5-bromo-2-chloro-N-(2,2-difluoro-3-hydroxypropyl)pyridine-3-carboxamide
CID 104858028
N-[(5-ethylthiophen-2-yl)methyl]-3-hydroxypyridine-4-carboxamide
CID 113252821
N-(4-amino-4-oxobutyl)-5-bromo-2-chloropyridine-3-carboxamide
CID 62000055

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide (CID 99355657) is 5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide is CCc1ccc(CNC(=O)c2cc(Br)cnc2Cl)s1.
What is the InChIKey of 5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide?
The InChIKey is VNBQYAAYVZXVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2OS/c1-2-9-3-4-10(19-9)7-17-13(18)11-5-8(14)6-16-12(11)15/h3-6H,2,7H2,1H3,(H,17,18).
What are the key properties of 5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide?
5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 359.68 g/mol, XLogP of 4.05, 4 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-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 99355657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).