2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

C22H15F4NO3S2 — CID 2408526

IUPAC2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCc1c(C(=O)OCCOc2ccc(F)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C22H15F4NO3S2/c1-12-18-15(22(24,25)26)11-16(17-3-2-10-31-17)27-20(18)32-19(12)21(28)30-9-8-29-14-6-4-13(23)5-7-14/h2-7,10-11H,8-9H2,1H3
InChIKeyLGLCSGIGORTOPY-UHFFFAOYSA-N
MW481.49 g/mol
LogP6.73
Rot. Bonds6

About 2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 2408526) has the molecular formula C22H15F4NO3S2 and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID2408526
Molecular FormulaC22H15F4NO3S2
Molecular Weight481.49 g/mol
Exact Mass481.04
IUPAC Name2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCc1c(C(=O)OCCOc2ccc(F)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C22H15F4NO3S2/c1-12-18-15(22(24,25)26)11-16(17-3-2-10-31-17)27-20(18)32-19(12)21(28)30-9-8-29-14-6-4-13(23)5-7-14/h2-7,10-11H,8-9H2,1H3
InChIKeyLGLCSGIGORTOPY-UHFFFAOYSA-N
XLogP6.73
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2451725
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2421046
propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate
CID 155786799
3-amino-N-(4-methylphenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1040522
3-amino-N-(2,3-dimethylphenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1022441
6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2,3-diamine
CID 143534703
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 2254947
6-hydroxy-11-thiophen-2-yl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54679258
4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid
CID 54579808
2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868337
2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681080
3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile
CID 629766

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (CID 2408526) is 2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is Cc1c(C(=O)OCCOc2ccc(F)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of 2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is LGLCSGIGORTOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4NO3S2/c1-12-18-15(22(24,25)26)11-16(17-3-2-10-31-17)27-20(18)32-19(12)21(28)30-9-8-29-14-6-4-13(23)5-7-14/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 481.49 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2408526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).