[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C17H8Cl2F4N2O3S — CID 2410058

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H8Cl2F4N2O3S/c18-10-3-7(17(21,22)23)5-24-15(10)25-12(26)6-28-16(27)14-13(19)9-2-1-8(20)4-11(9)29-14/h1-5H,6H2,(H,24,25,26)
InChIKeyLDXGGJNTRNBHRF-UHFFFAOYSA-N
MW467.23 g/mol
LogP5.56
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 2410058) has the molecular formula C17H8Cl2F4N2O3S and a molecular weight of 467.23 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID2410058
Molecular FormulaC17H8Cl2F4N2O3S
Molecular Weight467.23 g/mol
Exact Mass465.96
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H8Cl2F4N2O3S/c18-10-3-7(17(21,22)23)5-24-15(10)25-12(26)6-28-16(27)14-13(19)9-2-1-8(20)4-11(9)29-14/h1-5H,6H2,(H,24,25,26)
InChIKeyLDXGGJNTRNBHRF-UHFFFAOYSA-N
XLogP5.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.23
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 2410058) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is LDXGGJNTRNBHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F4N2O3S/c18-10-3-7(17(21,22)23)5-24-15(10)25-12(26)6-28-16(27)14-13(19)9-2-1-8(20)4-11(9)29-14/h1-5H,6H2,(H,24,25,26).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 467.23 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2410058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).