N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide

C14H13ClN2O2S — CID 27883886

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NCCSc1ccc(Cl)cc1)c1ccc(=O)[nH]c1
InChIInChI=1S/C14H13ClN2O2S/c15-11-2-4-12(5-3-11)20-8-7-16-14(19)10-1-6-13(18)17-9-10/h1-6,9H,7-8H2,(H,16,19)(H,17,18)
InChIKeyYQRFFEVKYCYTCY-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.55
Rot. Bonds5

About N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide

N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 27883886) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID27883886
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NCCSc1ccc(Cl)cc1)c1ccc(=O)[nH]c1
InChIInChI=1S/C14H13ClN2O2S/c15-11-2-4-12(5-3-11)20-8-7-16-14(19)10-1-6-13(18)17-9-10/h1-6,9H,7-8H2,(H,16,19)(H,17,18)
InChIKeyYQRFFEVKYCYTCY-UHFFFAOYSA-N
XLogP2.55
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-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 N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide (CID 27883886) is N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide is O=C(NCCSc1ccc(Cl)cc1)c1ccc(=O)[nH]c1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is YQRFFEVKYCYTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-11-2-4-12(5-3-11)20-8-7-16-14(19)10-1-6-13(18)17-9-10/h1-6,9H,7-8H2,(H,16,19)(H,17,18).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 308.79 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 27883886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).