2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid

C11H13BrO2S — CID 84814666

IUPAC2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1sc2c(c1Br)CCCC2
InChIInChI=1S/C11H13BrO2S/c1-6(11(13)14)10-9(12)7-4-2-3-5-8(7)15-10/h6H,2-5H2,1H3,(H,13,14)
InChIKeyXKOBCQAZVWWINR-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.58
Rot. Bonds2

About 2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid

2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid (PubChem CID 84814666) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid
PubChem CID84814666
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1sc2c(c1Br)CCCC2
InChIInChI=1S/C11H13BrO2S/c1-6(11(13)14)10-9(12)7-4-2-3-5-8(7)15-10/h6H,2-5H2,1H3,(H,13,14)
InChIKeyXKOBCQAZVWWINR-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 82374906
2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117454978
3-methyl-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 123704110
2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759988
15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene
CID 10525488
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 86155962
3-bromo-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbaldehyde
CID 71670902
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 1162346
2-butan-2-yl-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophene
CID 143781055

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid (CID 84814666) is 2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid is CC(C(=O)O)c1sc2c(c1Br)CCCC2.
What is the InChIKey of 2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is XKOBCQAZVWWINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-6(11(13)14)10-9(12)7-4-2-3-5-8(7)15-10/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid?
2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 289.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 84814666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).