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

C19H17F3N2O3S — CID 4106317

IUPACethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc(OCC)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H17F3N2O3S/c1-3-26-13-7-5-12(6-8-13)16-9-15(19(20,21)22)14(10-23)18(24-16)28-11-17(25)27-4-2/h5-9H,3-4,11H2,1-2H3
InChIKeyYFLZADLKNQCWOH-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.69
Rot. Bonds7

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

ethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 4106317) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID4106317
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Nameethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc(OCC)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H17F3N2O3S/c1-3-26-13-7-5-12(6-8-13)16-9-15(19(20,21)22)14(10-23)18(24-16)28-11-17(25)27-4-2/h5-9H,3-4,11H2,1-2H3
InChIKeyYFLZADLKNQCWOH-UHFFFAOYSA-N
XLogP4.69
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 4106317) is ethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nc(-c2ccc(OCC)cc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is YFLZADLKNQCWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-3-26-13-7-5-12(6-8-13)16-9-15(19(20,21)22)14(10-23)18(24-16)28-11-17(25)27-4-2/h5-9H,3-4,11H2,1-2H3.
What are the key properties of ethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 410.42 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 4106317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).