(Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one

C18H17F3N2O2S — CID 22452591

IUPAC(Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCCO/C(C)=C(\C(=O)c1cccc(C(F)(F)F)c1)c1ccnc(SC)n1
InChIInChI=1S/C18H17F3N2O2S/c1-4-25-11(2)15(14-8-9-22-17(23-14)26-3)16(24)12-6-5-7-13(10-12)18(19,20)21/h5-10H,4H2,1-3H3/b15-11-
InChIKeyYSLICWGZHXSETP-PTNGSMBKSA-N
MW382.41 g/mol
LogP4.87
Rot. Bonds6

About (Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one

(Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 22452591) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is (Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
PubChem CID22452591
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name(Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCCO/C(C)=C(\C(=O)c1cccc(C(F)(F)F)c1)c1ccnc(SC)n1
InChIInChI=1S/C18H17F3N2O2S/c1-4-25-11(2)15(14-8-9-22-17(23-14)26-3)16(24)12-6-5-7-13(10-12)18(19,20)21/h5-10H,4H2,1-3H3/b15-11-
InChIKeyYSLICWGZHXSETP-PTNGSMBKSA-N
XLogP4.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-ethoxyethyl 3-(trifluoromethyl)benzoate
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ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
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2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The IUPAC name of (Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one (CID 22452591) is (Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one.
What is the SMILES notation for (Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The canonical SMILES for (Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one is CCO/C(C)=C(\C(=O)c1cccc(C(F)(F)F)c1)c1ccnc(SC)n1.
What is the InChIKey of (Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The InChIKey is YSLICWGZHXSETP-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c1-4-25-11(2)15(14-8-9-22-17(23-14)26-3)16(24)12-6-5-7-13(10-12)18(19,20)21/h5-10H,4H2,1-3H3/b15-11-.
What are the key properties of (Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
(Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one has a molecular weight of 382.41 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 22452591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).