[2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate

C17H11BrO3S — CID 7489791

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C17H11BrO3S/c18-13-7-5-11(6-8-13)14(19)10-21-17(20)16-9-12-3-1-2-4-15(12)22-16/h1-9H,10H2
InChIKeyHAFKOZHBERGVAB-UHFFFAOYSA-N
MW375.24 g/mol
LogP4.70
Rot. Bonds4

About [2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 7489791) has the molecular formula C17H11BrO3S and a molecular weight of 375.24 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID7489791
Molecular FormulaC17H11BrO3S
Molecular Weight375.24 g/mol
Exact Mass373.96
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C17H11BrO3S/c18-13-7-5-11(6-8-13)14(19)10-21-17(20)16-9-12-3-1-2-4-15(12)22-16/h1-9H,10H2
InChIKeyHAFKOZHBERGVAB-UHFFFAOYSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508520
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631995
[2-(1-benzothiophen-2-yl)-2-oxoethyl] acetate
CID 102589864
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 1159318
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887185
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887183
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631975
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 7489791) is [2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2ccccc2s1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is HAFKOZHBERGVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO3S/c18-13-7-5-11(6-8-13)14(19)10-21-17(20)16-9-12-3-1-2-4-15(12)22-16/h1-9H,10H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 375.24 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7489791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).