3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid

C11H11BrO4S — CID 117198526

IUPAC3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCC1Cc2c(Br)cccc2S1(=O)=O
InChIInChI=1S/C11H11BrO4S/c12-9-2-1-3-10-8(9)6-7(17(10,15)16)4-5-11(13)14/h1-3,7H,4-6H2,(H,13,14)
InChIKeyMLPAZPGPLQBLES-UHFFFAOYSA-N
MW319.18 g/mol
LogP2.01
Rot. Bonds3

About 3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid

3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid (PubChem CID 117198526) has the molecular formula C11H11BrO4S and a molecular weight of 319.18 g/mol. Its IUPAC name is 3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
PubChem CID117198526
Molecular FormulaC11H11BrO4S
Molecular Weight319.18 g/mol
Exact Mass317.96
IUPAC Name3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCC1Cc2c(Br)cccc2S1(=O)=O
InChIInChI=1S/C11H11BrO4S/c12-9-2-1-3-10-8(9)6-7(17(10,15)16)4-5-11(13)14/h1-3,7H,4-6H2,(H,13,14)
InChIKeyMLPAZPGPLQBLES-UHFFFAOYSA-N
XLogP2.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine
CID 117198501
3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
CID 84646458
3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid
CID 117198876
3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid
CID 117114900
3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120218
2-[(2S)-4-bromo-2,3-dihydro-1H-inden-2-yl]acetic acid
CID 97029289
3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018001
3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid
CID 82785371
5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
CID 84644837
4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid
CID 117198510
3-(2-amino-6-bromophenyl)propanoic acid
CID 83853286
2,6-dibromophenol;pentanoic acid
CID 175173192

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid (CID 117198526) is 3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid is O=C(O)CCC1Cc2c(Br)cccc2S1(=O)=O.
What is the InChIKey of 3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is MLPAZPGPLQBLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4S/c12-9-2-1-3-10-8(9)6-7(17(10,15)16)4-5-11(13)14/h1-3,7H,4-6H2,(H,13,14).
What are the key properties of 3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 319.18 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 117198526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).