N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide

C17H17ClN2OS — CID 15995454

IUPACN-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide
SMILESC=CCSc1ncccc1C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2OS/c1-2-12-22-17-15(4-3-10-20-17)16(21)19-11-9-13-5-7-14(18)8-6-13/h2-8,10H,1,9,11-12H2,(H,19,21)
InChIKeyNEOKUZUFXYGMCZ-UHFFFAOYSA-N
MW332.86 g/mol
LogP3.99
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide (PubChem CID 15995454) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide
PubChem CID15995454
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide
SMILESC=CCSc1ncccc1C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2OS/c1-2-12-22-17-15(4-3-10-20-17)16(21)19-11-9-13-5-7-14(18)8-6-13/h2-8,10H,1,9,11-12H2,(H,19,21)
InChIKeyNEOKUZUFXYGMCZ-UHFFFAOYSA-N
XLogP3.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide (CID 15995454) is N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide is C=CCSc1ncccc1C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide?
The InChIKey is NEOKUZUFXYGMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-2-12-22-17-15(4-3-10-20-17)16(21)19-11-9-13-5-7-14(18)8-6-13/h2-8,10H,1,9,11-12H2,(H,19,21).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide has a molecular weight of 332.86 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-prop-2-enylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 15995454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).