2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile

C17H15ClN2O3S — CID 2745234

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H15ClN2O3S/c1-22-17(23-2)14-8-5-12(9-19)16(20-14)24-10-15(21)11-3-6-13(18)7-4-11/h3-8,17H,10H2,1-2H3
InChIKeyAASHFFLMTFAAAQ-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.87
Rot. Bonds7

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile (PubChem CID 2745234) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile
PubChem CID2745234
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H15ClN2O3S/c1-22-17(23-2)14-8-5-12(9-19)16(20-14)24-10-15(21)11-3-6-13(18)7-4-11/h3-8,17H,10H2,1-2H3
InChIKeyAASHFFLMTFAAAQ-UHFFFAOYSA-N
XLogP3.87
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile 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-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile (CID 2745234) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile is COC(OC)c1ccc(C#N)c(SCC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile?
The InChIKey is AASHFFLMTFAAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-22-17(23-2)14-8-5-12(9-19)16(20-14)24-10-15(21)11-3-6-13(18)7-4-11/h3-8,17H,10H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile has a molecular weight of 362.84 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-(dimethoxymethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2745234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).