ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

C17H12ClF3N2O2S — CID 4658659

IUPACethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H12ClF3N2O2S/c1-2-25-15(24)9-26-16-12(8-22)13(17(19,20)21)7-14(23-16)10-3-5-11(18)6-4-10/h3-7H,2,9H2,1H3
InChIKeyVJAWQVIQBXLSII-UHFFFAOYSA-N
MW400.81 g/mol
LogP4.95
Rot. Bonds5

About ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 4658659) has the molecular formula C17H12ClF3N2O2S and a molecular weight of 400.81 g/mol. Its IUPAC name is ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID4658659
Molecular FormulaC17H12ClF3N2O2S
Molecular Weight400.81 g/mol
Exact Mass400.03
IUPAC Nameethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H12ClF3N2O2S/c1-2-25-15(24)9-26-16-12(8-22)13(17(19,20)21)7-14(23-16)10-3-5-11(18)6-4-10/h3-7H,2,9H2,1H3
InChIKeyVJAWQVIQBXLSII-UHFFFAOYSA-N
XLogP4.95
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 4658659) is ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is VJAWQVIQBXLSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2S/c1-2-25-15(24)9-26-16-12(8-22)13(17(19,20)21)7-14(23-16)10-3-5-11(18)6-4-10/h3-7H,2,9H2,1H3.
What are the key properties of ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 400.81 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 4658659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).