ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate

C17H17F3N2O4S — CID 2385025

IUPACethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)sc(C)c1C
InChIInChI=1S/C17H17F3N2O4S/c1-4-26-16(25)14-9(2)10(3)27-15(14)21-12(23)8-22-7-11(17(18,19)20)5-6-13(22)24/h5-7H,4,8H2,1-3H3,(H,21,23)
InChIKeyJFQKSSBWIPFPCH-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.36
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2385025) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID2385025
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)sc(C)c1C
InChIInChI=1S/C17H17F3N2O4S/c1-4-26-16(25)14-9(2)10(3)27-15(14)21-12(23)8-22-7-11(17(18,19)20)5-6-13(22)24/h5-7H,4,8H2,1-3H3,(H,21,23)
InChIKeyJFQKSSBWIPFPCH-UHFFFAOYSA-N
XLogP3.36
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate (CID 2385025) is ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is JFQKSSBWIPFPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S/c1-4-26-16(25)14-9(2)10(3)27-15(14)21-12(23)8-22-7-11(17(18,19)20)5-6-13(22)24/h5-7H,4,8H2,1-3H3,(H,21,23).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 402.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2385025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).