ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate

C16H10ClF3N2O3S — CID 177239631

IUPACethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)cccc2C#N)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C16H10ClF3N2O3S/c1-2-25-15(24)12-10(6-11(16(18,19)20)22-14(12)23)26-13-8(7-21)4-3-5-9(13)17/h3-6H,2H2,1H3,(H,22,23)
InChIKeyYLZOSCFKDJDHMD-UHFFFAOYSA-N
MW402.78 g/mol
LogP4.25
Rot. Bonds4

About ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate

ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 177239631) has the molecular formula C16H10ClF3N2O3S and a molecular weight of 402.78 g/mol. Its IUPAC name is ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID177239631
Molecular FormulaC16H10ClF3N2O3S
Molecular Weight402.78 g/mol
Exact Mass402.01
IUPAC Nameethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)cccc2C#N)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C16H10ClF3N2O3S/c1-2-25-15(24)12-10(6-11(16(18,19)20)22-14(12)23)26-13-8(7-21)4-3-5-9(13)17/h3-6H,2H2,1H3,(H,22,23)
InChIKeyYLZOSCFKDJDHMD-UHFFFAOYSA-N
XLogP4.25
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.78
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate 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 ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 177239631) is ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)cccc2C#N)cc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is YLZOSCFKDJDHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O3S/c1-2-25-15(24)12-10(6-11(16(18,19)20)22-14(12)23)26-13-8(7-21)4-3-5-9(13)17/h3-6H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 402.78 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).