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

C18H15F3N2O3S — CID 1081224

IUPACethyl 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H15F3N2O3S/c1-3-26-16(24)10-27-17-13(9-22)14(18(19,20)21)8-15(23-17)11-4-6-12(25-2)7-5-11/h4-8H,3,10H2,1-2H3
InChIKeyDCDCELLMSARZJR-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.30
Rot. Bonds6

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

ethyl 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 1081224) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID1081224
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Nameethyl 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H15F3N2O3S/c1-3-26-16(24)10-27-17-13(9-22)14(18(19,20)21)8-15(23-17)11-4-6-12(25-2)7-5-11/h4-8H,3,10H2,1-2H3
InChIKeyDCDCELLMSARZJR-UHFFFAOYSA-N
XLogP4.30
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.30
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-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 1081224) is ethyl 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is DCDCELLMSARZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c1-3-26-16(24)10-27-17-13(9-22)14(18(19,20)21)8-15(23-17)11-4-6-12(25-2)7-5-11/h4-8H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 396.39 g/mol, XLogP of 4.30, 6 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-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 1081224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).