3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide

C17H17ClN2OS — CID 46995513

IUPAC3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide
SMILESC=CCN(CCSc1ccccc1)C(=O)c1ccncc1Cl
InChIInChI=1S/C17H17ClN2OS/c1-2-10-20(11-12-22-14-6-4-3-5-7-14)17(21)15-8-9-19-13-16(15)18/h2-9,13H,1,10-12H2
InChIKeyXYQFTLPGQYNAIN-UHFFFAOYSA-N
MW332.86 g/mol
LogP4.16
Rot. Bonds7

About 3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide

3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide (PubChem CID 46995513) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is 3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide
PubChem CID46995513
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide
SMILESC=CCN(CCSc1ccccc1)C(=O)c1ccncc1Cl
InChIInChI=1S/C17H17ClN2OS/c1-2-10-20(11-12-22-14-6-4-3-5-7-14)17(21)15-8-9-19-13-16(15)18/h2-9,13H,1,10-12H2
InChIKeyXYQFTLPGQYNAIN-UHFFFAOYSA-N
XLogP4.16
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide?
The IUPAC name of 3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide (CID 46995513) is 3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide?
The canonical SMILES for 3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide is C=CCN(CCSc1ccccc1)C(=O)c1ccncc1Cl.
What is the InChIKey of 3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide?
The InChIKey is XYQFTLPGQYNAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-2-10-20(11-12-22-14-6-4-3-5-7-14)17(21)15-8-9-19-13-16(15)18/h2-9,13H,1,10-12H2.
What are the key properties of 3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide?
3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide has a molecular weight of 332.86 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-phenylsulfanylethyl)-N-prop-2-enylpyridine-4-carboxamide is sourced from PubChem (CID 46995513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).