diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate

C17H17F3N2O4S — CID 2823787

IUPACdiethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(Nc2ccccc2C(F)(F)F)c(C(=O)OCC)c1N
InChIInChI=1S/C17H17F3N2O4S/c1-3-25-15(23)11-12(21)13(16(24)26-4-2)27-14(11)22-10-8-6-5-7-9(10)17(18,19)20/h5-8,22H,3-4,21H2,1-2H3
InChIKeyLFQXJINOXPMEQO-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.45
Rot. Bonds6

About diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate

diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate (PubChem CID 2823787) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate
PubChem CID2823787
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC Namediethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(Nc2ccccc2C(F)(F)F)c(C(=O)OCC)c1N
InChIInChI=1S/C17H17F3N2O4S/c1-3-25-15(23)11-12(21)13(16(24)26-4-2)27-14(11)22-10-8-6-5-7-9(10)17(18,19)20/h5-8,22H,3-4,21H2,1-2H3
InChIKeyLFQXJINOXPMEQO-UHFFFAOYSA-N
XLogP4.45
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate (CID 2823787) is diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(Nc2ccccc2C(F)(F)F)c(C(=O)OCC)c1N.
What is the InChIKey of diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate?
The InChIKey is LFQXJINOXPMEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S/c1-3-25-15(23)11-12(21)13(16(24)26-4-2)27-14(11)22-10-8-6-5-7-9(10)17(18,19)20/h5-8,22H,3-4,21H2,1-2H3.
What are the key properties of diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate?
diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate has a molecular weight of 402.39 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-amino-5-[2-(trifluoromethyl)anilino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2823787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).