2-(1-benzothiophene-2-carbonylamino)butanoic acid

C13H13NO3S — CID 43388189

IUPAC2-(1-benzothiophene-2-carbonylamino)butanoic acid
SMILESCCC(NC(=O)c1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C13H13NO3S/c1-2-9(13(16)17)14-12(15)11-7-8-5-3-4-6-10(8)18-11/h3-7,9H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyKTOGAROSOJRZLH-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.49
Rot. Bonds4

About 2-(1-benzothiophene-2-carbonylamino)butanoic acid

2-(1-benzothiophene-2-carbonylamino)butanoic acid (PubChem CID 43388189) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(1-benzothiophene-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name2-(1-benzothiophene-2-carbonylamino)butanoic acid
PubChem CID43388189
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-(1-benzothiophene-2-carbonylamino)butanoic acid
SMILESCCC(NC(=O)c1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C13H13NO3S/c1-2-9(13(16)17)14-12(15)11-7-8-5-3-4-6-10(8)18-11/h3-7,9H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyKTOGAROSOJRZLH-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
CID 107144524
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 107821667
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43393191
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 71212965
2-(1-benzothiophene-2-carbonylamino)pentanediamide
CID 143993335
(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 107564702
N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79252054
N-(1-aminohexan-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119665559
N-(1-cyanobutyl)-1-benzothiophene-2-carboxamide
CID 61407019
3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid
CID 154862375
N-but-3-yn-2-yl-1-benzothiophene-2-carboxamide
CID 114389678

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophene-2-carbonylamino)butanoic acid?
The IUPAC name of 2-(1-benzothiophene-2-carbonylamino)butanoic acid (CID 43388189) is 2-(1-benzothiophene-2-carbonylamino)butanoic acid.
What is the SMILES notation for 2-(1-benzothiophene-2-carbonylamino)butanoic acid?
The canonical SMILES for 2-(1-benzothiophene-2-carbonylamino)butanoic acid is CCC(NC(=O)c1cc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1-benzothiophene-2-carbonylamino)butanoic acid?
The InChIKey is KTOGAROSOJRZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-2-9(13(16)17)14-12(15)11-7-8-5-3-4-6-10(8)18-11/h3-7,9H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1-benzothiophene-2-carbonylamino)butanoic acid?
2-(1-benzothiophene-2-carbonylamino)butanoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophene-2-carbonylamino)butanoic acid is sourced from PubChem (CID 43388189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).