[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C17H10BrClFNO3S — CID 2369999

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ccccc1Br
InChIInChI=1S/C17H10BrClFNO3S/c18-11-3-1-2-4-12(11)21-14(22)8-24-17(23)16-15(19)10-6-5-9(20)7-13(10)25-16/h1-7H,8H2,(H,21,22)
InChIKeyIQOHHYDIUJJDIE-UHFFFAOYSA-N
MW442.69 g/mol
LogP5.25
Rot. Bonds4

About [2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 2369999) has the molecular formula C17H10BrClFNO3S and a molecular weight of 442.69 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID2369999
Molecular FormulaC17H10BrClFNO3S
Molecular Weight442.69 g/mol
Exact Mass440.92
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ccccc1Br
InChIInChI=1S/C17H10BrClFNO3S/c18-11-3-1-2-4-12(11)21-14(22)8-24-17(23)16-15(19)10-6-5-9(20)7-13(10)25-16/h1-7H,8H2,(H,21,22)
InChIKeyIQOHHYDIUJJDIE-UHFFFAOYSA-N
XLogP5.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5008110
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 7395428
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4241051
[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
N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 2112160
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2359382
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 3626414
[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8666920
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569231
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8762596
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 2369999) is [2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is IQOHHYDIUJJDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClFNO3S/c18-11-3-1-2-4-12(11)21-14(22)8-24-17(23)16-15(19)10-6-5-9(20)7-13(10)25-16/h1-7H,8H2,(H,21,22).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 442.69 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2369999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).