1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone

C16H10BrFOS — CID 114964824

IUPAC1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)c1csc2ccccc12
InChIInChI=1S/C16H10BrFOS/c17-13-7-10(5-6-14(13)18)8-15(19)12-9-20-16-4-2-1-3-11(12)16/h1-7,9H,8H2
InChIKeyXWENWLRSHDCRMQ-UHFFFAOYSA-N
MW349.22 g/mol
LogP5.23
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone

1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone (PubChem CID 114964824) has the molecular formula C16H10BrFOS and a molecular weight of 349.22 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone
PubChem CID114964824
Molecular FormulaC16H10BrFOS
Molecular Weight349.22 g/mol
Exact Mass347.96
IUPAC Name1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)c1csc2ccccc12
InChIInChI=1S/C16H10BrFOS/c17-13-7-10(5-6-14(13)18)8-15(19)12-9-20-16-4-2-1-3-11(12)16/h1-7,9H,8H2
InChIKeyXWENWLRSHDCRMQ-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.22
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-pyridin-2-ylethanone
CID 54971269
2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone
CID 114965639
1-(1-benzothiophen-3-yl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 114968652
2-(3-bromo-4-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 63411740
1-benzothiophen-3-yl-(2-bromophenyl)methanone
CID 43161888
1-(1-benzothiophen-3-yl)-5-bromopentan-1-one
CID 146011096
N-[(4-fluorophenyl)methyl]-1-benzothiophene-3-carboxamide
CID 17173127
1-(7-bromo-1-benzothiophen-3-yl)-2-(4-bromophenyl)ethanone
CID 81141825
2-(1-benzothiophen-3-yl)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 81299144
2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone
CID 114965658
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
CID 510857
1-benzothiophen-3-yl-(2,4-dibromophenyl)methanone
CID 114019722

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone (CID 114964824) is 1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone is O=C(Cc1ccc(F)c(Br)c1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone?
The InChIKey is XWENWLRSHDCRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFOS/c17-13-7-10(5-6-14(13)18)8-15(19)12-9-20-16-4-2-1-3-11(12)16/h1-7,9H,8H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone?
1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone has a molecular weight of 349.22 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-(3-bromo-4-fluorophenyl)ethanone is sourced from PubChem (CID 114964824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).