[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

C17H15F3N2O4S — CID 9109839

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCSc1ccccc1NC(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C17H15F3N2O4S/c1-27-13-5-3-2-4-12(13)21-14(23)10-26-16(25)9-22-8-11(17(18,19)20)6-7-15(22)24/h2-8H,9-10H2,1H3,(H,21,23)
InChIKeyGEUDAVPTFANURV-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.77
Rot. Bonds6

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 9109839) has the molecular formula C17H15F3N2O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID9109839
Molecular FormulaC17H15F3N2O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCSc1ccccc1NC(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C17H15F3N2O4S/c1-27-13-5-3-2-4-12(13)21-14(23)10-26-16(25)9-22-8-11(17(18,19)20)6-7-15(22)24/h2-8H,9-10H2,1H3,(H,21,23)
InChIKeyGEUDAVPTFANURV-UHFFFAOYSA-N
XLogP2.77
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (CID 9109839) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is CSc1ccccc1NC(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is GEUDAVPTFANURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4S/c1-27-13-5-3-2-4-12(13)21-14(23)10-26-16(25)9-22-8-11(17(18,19)20)6-7-15(22)24/h2-8H,9-10H2,1H3,(H,21,23).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 400.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 9109839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).