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

C17H13F3N2O2S — CID 1128972

IUPACethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H13F3N2O2S/c1-2-24-15(23)10-25-16-12(9-21)13(17(18,19)20)8-14(22-16)11-6-4-3-5-7-11/h3-8H,2,10H2,1H3
InChIKeyNVNBHRDZBHKUDE-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.29
Rot. Bonds5

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

ethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 1128972) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID1128972
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Nameethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H13F3N2O2S/c1-2-24-15(23)10-25-16-12(9-21)13(17(18,19)20)8-14(22-16)11-6-4-3-5-7-11/h3-8H,2,10H2,1H3
InChIKeyNVNBHRDZBHKUDE-UHFFFAOYSA-N
XLogP4.29
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 1128972) is ethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is NVNBHRDZBHKUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-2-24-15(23)10-25-16-12(9-21)13(17(18,19)20)8-14(22-16)11-6-4-3-5-7-11/h3-8H,2,10H2,1H3.
What are the key properties of ethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 366.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 1128972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).