ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate

C18H15Cl2F3N2O3S — CID 177239484

IUPACethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCC.CCOC(=O)c1c(Sc2c(Cl)cc(C#N)cc2Cl)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C16H9Cl2F3N2O3S.C2H6/c1-2-26-15(25)12-10(5-11(16(19,20)21)23-14(12)24)27-13-8(17)3-7(6-22)4-9(13)18;1-2/h3-5H,2H2,1H3,(H,23,24);1-2H3
InChIKeyLWZCTOJWLVAAQX-UHFFFAOYSA-N
MW467.30 g/mol
LogP5.93
Rot. Bonds4

About ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate

ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 177239484) has the molecular formula C18H15Cl2F3N2O3S and a molecular weight of 467.30 g/mol. Its IUPAC name is ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID177239484
Molecular FormulaC18H15Cl2F3N2O3S
Molecular Weight467.30 g/mol
Exact Mass466.01
IUPAC Nameethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCC.CCOC(=O)c1c(Sc2c(Cl)cc(C#N)cc2Cl)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C16H9Cl2F3N2O3S.C2H6/c1-2-26-15(25)12-10(5-11(16(19,20)21)23-14(12)24)27-13-8(17)3-7(6-22)4-9(13)18;1-2/h3-5H,2H2,1H3,(H,23,24);1-2H3
InChIKeyLWZCTOJWLVAAQX-UHFFFAOYSA-N
XLogP5.93
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.30
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 177239484) is ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate is CC.CCOC(=O)c1c(Sc2c(Cl)cc(C#N)cc2Cl)cc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is LWZCTOJWLVAAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N2O3S.C2H6/c1-2-26-15(25)12-10(5-11(16(19,20)21)23-14(12)24)27-13-8(17)3-7(6-22)4-9(13)18;1-2/h3-5H,2H2,1H3,(H,23,24);1-2H3.
What are the key properties of ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 467.30 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).