[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate

C18H18F3NO4S — CID 7835097

IUPAC[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate
SMILESCCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1sccc1C
InChIInChI=1S/C18H18F3NO4S/c1-3-7-25-14-5-4-12(18(19,20)21)9-13(14)22-15(23)10-26-17(24)16-11(2)6-8-27-16/h4-6,8-9H,3,7,10H2,1-2H3,(H,22,23)
InChIKeyOTJRCJSVVBBSPC-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.66
Rot. Bonds7

About [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate

[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate (PubChem CID 7835097) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate
PubChem CID7835097
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate
SMILESCCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1sccc1C
InChIInChI=1S/C18H18F3NO4S/c1-3-7-25-14-5-4-12(18(19,20)21)9-13(14)22-15(23)10-26-17(24)16-11(2)6-8-27-16/h4-6,8-9H,3,7,10H2,1-2H3,(H,22,23)
InChIKeyOTJRCJSVVBBSPC-UHFFFAOYSA-N
XLogP4.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate
CID 7950027
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-aminopyrazine-2-carboxylate
CID 7469228
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833918
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837741
2-(2-acetamidophenoxy)-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 7867264
2-chloro-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 4656638
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2645076
3,3-dimethyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]butanamide
CID 112765185
2-methylsulfanyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 112765166
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 27118158
4-amino-N-[2-propoxy-5-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 120558845
2-(4-methoxyphenyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 8800716

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate (CID 7835097) is [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate is CCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1sccc1C.
What is the InChIKey of [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is OTJRCJSVVBBSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c1-3-7-25-14-5-4-12(18(19,20)21)9-13(14)22-15(23)10-26-17(24)16-11(2)6-8-27-16/h4-6,8-9H,3,7,10H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate?
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7835097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).