3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid

C18H13F3N2O2S — CID 68868862

IUPAC3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCc1cc(-c2ccnc(-c3cccc(C(F)(F)F)c3)n2)sc1C(=O)O
InChIInChI=1S/C18H13F3N2O2S/c1-2-10-9-14(26-15(10)17(24)25)13-6-7-22-16(23-13)11-4-3-5-12(8-11)18(19,20)21/h3-9H,2H2,1H3,(H,24,25)
InChIKeyIUUBFBZLYMZCGA-UHFFFAOYSA-N
MW378.38 g/mol
LogP5.15
Rot. Bonds4

About 3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 68868862) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID68868862
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCc1cc(-c2ccnc(-c3cccc(C(F)(F)F)c3)n2)sc1C(=O)O
InChIInChI=1S/C18H13F3N2O2S/c1-2-10-9-14(26-15(10)17(24)25)13-6-7-22-16(23-13)11-4-3-5-12(8-11)18(19,20)21/h3-9H,2H2,1H3,(H,24,25)
InChIKeyIUUBFBZLYMZCGA-UHFFFAOYSA-N
XLogP5.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.38
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-Trifluoro-1-{5-[(3-phenyl-5,6-dihydroimidazo[1,2-A]pyrazin-7(8H)-YL)carbonyl]thiophen-2-YL}ethane-1,1-diol
CID 24836810
3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoic acid
CID 24878617
US8759366, 4-{1-hydroxy-1-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}-phenyl)-1,3-thiazol-2-yl]ethyl}benzoic acid
CID 67432918
4-((4-(Benzo[b]thiophen-2-yl)pyrimidin-2-yl)amino)benzoic acid
CID 44406486
3-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)benzoic acid
CID 44406487
US9969726, Example 116
CID 118577130
US9969726, Example 109
CID 118577167
US9969726, Example 107
CID 118577244
US9969726, Example 112
CID 118577275
US9969726, Example 69
CID 118577294
US9969726, Example 122
CID 118577307
US9969726, Example 80
CID 118577330

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 68868862) is 3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCc1cc(-c2ccnc(-c3cccc(C(F)(F)F)c3)n2)sc1C(=O)O.
What is the InChIKey of 3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is IUUBFBZLYMZCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c1-2-10-9-14(26-15(10)17(24)25)13-6-7-22-16(23-13)11-4-3-5-12(8-11)18(19,20)21/h3-9H,2H2,1H3,(H,24,25).
What are the key properties of 3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68868862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).