[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C17H8Cl4FNO3S — CID 4241051

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H8Cl4FNO3S/c18-9-4-11(20)12(5-10(9)19)23-14(24)6-26-17(25)16-15(21)8-2-1-7(22)3-13(8)27-16/h1-5H,6H2,(H,23,24)
InChIKeyZPDMUIGQOHGVGP-UHFFFAOYSA-N
MW467.13 g/mol
LogP6.45
Rot. Bonds4

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 4241051) has the molecular formula C17H8Cl4FNO3S and a molecular weight of 467.13 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID4241051
Molecular FormulaC17H8Cl4FNO3S
Molecular Weight467.13 g/mol
Exact Mass464.90
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H8Cl4FNO3S/c18-9-4-11(20)12(5-10(9)19)23-14(24)6-26-17(25)16-15(21)8-2-1-7(22)3-13(8)27-16/h1-5H,6H2,(H,23,24)
InChIKeyZPDMUIGQOHGVGP-UHFFFAOYSA-N
XLogP6.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.13
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2369999
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 7395428
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4590844
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 16529166
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 3626414
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569231
[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8666920
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8762596
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2093875
(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569247
[2-(2-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5008110

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 4241051) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is ZPDMUIGQOHGVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl4FNO3S/c18-9-4-11(20)12(5-10(9)19)23-14(24)6-26-17(25)16-15(21)8-2-1-7(22)3-13(8)27-16/h1-5H,6H2,(H,23,24).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 467.13 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4241051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).