2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C16H20N2O3S — CID 3240761

IUPAC2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)NCCC1=CCCCC1
InChIInChI=1S/C16H20N2O3S/c19-14(17-10-8-12-5-2-1-3-6-12)11-22-15-13(16(20)21)7-4-9-18-15/h4-5,7,9H,1-3,6,8,10-11H2,(H,17,19)(H,20,21)
InChIKeyRZIZAQLFPNLEAB-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.88
Rot. Bonds7

About 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 3240761) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID3240761
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)NCCC1=CCCCC1
InChIInChI=1S/C16H20N2O3S/c19-14(17-10-8-12-5-2-1-3-6-12)11-22-15-13(16(20)21)7-4-9-18-15/h4-5,7,9H,1-3,6,8,10-11H2,(H,17,19)(H,20,21)
InChIKeyRZIZAQLFPNLEAB-UHFFFAOYSA-N
XLogP2.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid 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 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 3240761) is 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)NCCC1=CCCCC1.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is RZIZAQLFPNLEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c19-14(17-10-8-12-5-2-1-3-6-12)11-22-15-13(16(20)21)7-4-9-18-15/h4-5,7,9H,1-3,6,8,10-11H2,(H,17,19)(H,20,21).
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 320.41 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 3240761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).