6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide

C16H16ClFN2OS — CID 86664314

IUPAC6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide
SMILESCCSc1nc(Cl)cc(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C16H16ClFN2OS/c1-3-22-16-14(10(2)7-13(17)20-16)15(21)19-9-11-5-4-6-12(18)8-11/h4-8H,3,9H2,1-2H3,(H,19,21)
InChIKeyZRINWZKXHQVLSG-UHFFFAOYSA-N
MW338.84 g/mol
LogP4.22
Rot. Bonds5

About 6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide

6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide (PubChem CID 86664314) has the molecular formula C16H16ClFN2OS and a molecular weight of 338.84 g/mol. Its IUPAC name is 6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide
PubChem CID86664314
Molecular FormulaC16H16ClFN2OS
Molecular Weight338.84 g/mol
Exact Mass338.07
IUPAC Name6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide
SMILESCCSc1nc(Cl)cc(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C16H16ClFN2OS/c1-3-22-16-14(10(2)7-13(17)20-16)15(21)19-9-11-5-4-6-12(18)8-11/h4-8H,3,9H2,1-2H3,(H,19,21)
InChIKeyZRINWZKXHQVLSG-UHFFFAOYSA-N
XLogP4.22
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide (CID 86664314) is 6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide is CCSc1nc(Cl)cc(C)c1C(=O)NCc1cccc(F)c1.
What is the InChIKey of 6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide?
The InChIKey is ZRINWZKXHQVLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2OS/c1-3-22-16-14(10(2)7-13(17)20-16)15(21)19-9-11-5-4-6-12(18)8-11/h4-8H,3,9H2,1-2H3,(H,19,21).
What are the key properties of 6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide?
6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide has a molecular weight of 338.84 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 86664314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).