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

C17H16ClF3N2O4S — CID 2111223

IUPACethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)sc(C)c1C
InChIInChI=1S/C17H16ClF3N2O4S/c1-4-27-16(26)13-8(2)9(3)28-14(13)22-12(24)7-23-6-10(17(19,20)21)5-11(18)15(23)25/h5-6H,4,7H2,1-3H3,(H,22,24)
InChIKeyVXOTZPWFYVECHG-UHFFFAOYSA-N
MW436.84 g/mol
LogP4.01
Rot. Bonds5

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

ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2111223) has the molecular formula C17H16ClF3N2O4S and a molecular weight of 436.84 g/mol. Its IUPAC name is ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2111223
Molecular FormulaC17H16ClF3N2O4S
Molecular Weight436.84 g/mol
Exact Mass436.05
IUPAC Nameethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)sc(C)c1C
InChIInChI=1S/C17H16ClF3N2O4S/c1-4-27-16(26)13-8(2)9(3)28-14(13)22-12(24)7-23-6-10(17(19,20)21)5-11(18)15(23)25/h5-6H,4,7H2,1-3H3,(H,22,24)
InChIKeyVXOTZPWFYVECHG-UHFFFAOYSA-N
XLogP4.01
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2111223) is ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is VXOTZPWFYVECHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O4S/c1-4-27-16(26)13-8(2)9(3)28-14(13)22-12(24)7-23-6-10(17(19,20)21)5-11(18)15(23)25/h5-6H,4,7H2,1-3H3,(H,22,24).
What are the key properties of ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 436.84 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2111223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).