ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate

C21H17F3N2O2S — CID 73052291

IUPACethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O2S/c1-2-28-20(27)14-29-13-17-18(26-11-4-3-8-19(26)25-17)10-9-15-6-5-7-16(12-15)21(22,23)24/h3-8,11-12H,2,13-14H2,1H3
InChIKeyTZYRUVZFUOSBAX-UHFFFAOYSA-N
MW418.44 g/mol
LogP4.55
Rot. Bonds5

About ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate

ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate (PubChem CID 73052291) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate
PubChem CID73052291
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC Nameethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O2S/c1-2-28-20(27)14-29-13-17-18(26-11-4-3-8-19(26)25-17)10-9-15-6-5-7-16(12-15)21(22,23)24/h3-8,11-12H,2,13-14H2,1H3
InChIKeyTZYRUVZFUOSBAX-UHFFFAOYSA-N
XLogP4.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate with MolForge

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Related Compounds

ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate
CID 73052601
ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate
CID 140729297
methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate
CID 73051808
3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid
CID 122526199
2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole
CID 118195066
2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione
CID 118195079
ethyl 2-[[3-[2-[3-(2-oxopropyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 160948672
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
ethyl 2-[2-[3-[2-[4-chloro-3-(trifluoromethoxy)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate
CID 140678686
N-ethoxy-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetamide
CID 73051970
2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 140678681
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate (CID 73052291) is ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate is CCOC(=O)CSCc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate?
The InChIKey is TZYRUVZFUOSBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c1-2-28-20(27)14-29-13-17-18(26-11-4-3-8-19(26)25-17)10-9-15-6-5-7-16(12-15)21(22,23)24/h3-8,11-12H,2,13-14H2,1H3.
What are the key properties of ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate?
ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate has a molecular weight of 418.44 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate is sourced from PubChem (CID 73052291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).