1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone

C16H11BrOS — CID 132969062

IUPAC1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2sc3ccccc3c2Br)c1
InChIInChI=1S/C16H11BrOS/c1-10(18)11-5-4-6-12(9-11)16-15(17)13-7-2-3-8-14(13)19-16/h2-9H,1H3
InChIKeyOGSUFXSLRPSJPG-UHFFFAOYSA-N
MW331.23 g/mol
LogP5.53
Rot. Bonds2

About 1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone

1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone (PubChem CID 132969062) has the molecular formula C16H11BrOS and a molecular weight of 331.23 g/mol. Its IUPAC name is 1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone
PubChem CID132969062
Molecular FormulaC16H11BrOS
Molecular Weight331.23 g/mol
Exact Mass329.97
IUPAC Name1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2sc3ccccc3c2Br)c1
InChIInChI=1S/C16H11BrOS/c1-10(18)11-5-4-6-12(9-11)16-15(17)13-7-2-3-8-14(13)19-16/h2-9H,1H3
InChIKeyOGSUFXSLRPSJPG-UHFFFAOYSA-N
XLogP5.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.23
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-acridin-9-ylphenyl)ethanone
CID 18966030
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
1-azulen-2-ylethanone
CID 15255141
2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 69412212
1-[3-(2-methylnaphthalen-1-yl)phenyl]ethanone
CID 81432897
1-[3-(3-chlorophenyl)phenyl]ethanone
CID 4304570
3-bromo-2-(2-bromophenyl)-1-benzothiophene
CID 102054316
3-bromo-1-benzothiophene-2-thiol
CID 130235749
2-(3-acetylphenyl)benzoic acid
CID 2756265
N-[(2-phenyl-1-benzothiophen-3-yl)methyl]acetamide
CID 16639892
1-[3-[2-(methylamino)phenyl]phenyl]ethanone
CID 59454304
2-[2-(3-acetylphenyl)phenyl]acetic acid
CID 11572401

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone (CID 132969062) is 1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone is CC(=O)c1cccc(-c2sc3ccccc3c2Br)c1.
What is the InChIKey of 1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone?
The InChIKey is OGSUFXSLRPSJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrOS/c1-10(18)11-5-4-6-12(9-11)16-15(17)13-7-2-3-8-14(13)19-16/h2-9H,1H3.
What are the key properties of 1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone?
1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone has a molecular weight of 331.23 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone is sourced from PubChem (CID 132969062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).