2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid

C11H10BrNO2S — CID 69381365

IUPAC2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid
SMILESCC(Nc1csc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C11H10BrNO2S/c1-6(11(14)15)13-9-5-16-10-3-2-7(12)4-8(9)10/h2-6,13H,1H3,(H,14,15)
InChIKeyBYLARLLFTORQCA-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.55
Rot. Bonds3

About 2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid

2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid (PubChem CID 69381365) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is 2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid
PubChem CID69381365
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid
SMILESCC(Nc1csc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C11H10BrNO2S/c1-6(11(14)15)13-9-5-16-10-3-2-7(12)4-8(9)10/h2-6,13H,1H3,(H,14,15)
InChIKeyBYLARLLFTORQCA-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid?
The IUPAC name of 2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid (CID 69381365) is 2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid?
The canonical SMILES for 2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid is CC(Nc1csc2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid?
The InChIKey is BYLARLLFTORQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-6(11(14)15)13-9-5-16-10-3-2-7(12)4-8(9)10/h2-6,13H,1H3,(H,14,15).
What are the key properties of 2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid?
2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid has a molecular weight of 300.18 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid is sourced from PubChem (CID 69381365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).