ethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate

C16H13F3N2O3S — CID 647959

IUPACethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H13F3N2O3S/c1-3-23-15(22)9(2)25-14-10(8-20)11(16(17,18)19)7-12(21-14)13-5-4-6-24-13/h4-7,9H,3H2,1-2H3
InChIKeyUXXNENDSEHTONJ-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.28
Rot. Bonds5

About ethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate

ethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate (PubChem CID 647959) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
PubChem CID647959
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Nameethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H13F3N2O3S/c1-3-23-15(22)9(2)25-14-10(8-20)11(16(17,18)19)7-12(21-14)13-5-4-6-24-13/h4-7,9H,3H2,1-2H3
InChIKeyUXXNENDSEHTONJ-UHFFFAOYSA-N
XLogP4.28
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.28
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-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate (CID 647959) is ethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is UXXNENDSEHTONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c1-3-23-15(22)9(2)25-14-10(8-20)11(16(17,18)19)7-12(21-14)13-5-4-6-24-13/h4-7,9H,3H2,1-2H3.
What are the key properties of ethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
ethyl 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 370.35 g/mol, XLogP of 4.28, 5 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-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 647959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).