2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid

C13H15NO4S — CID 61243493

IUPAC2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)NC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H15NO4S/c15-6-5-9(13(17)18)14-12(16)11-7-8-3-1-2-4-10(8)19-11/h1-4,9,11,15H,5-7H2,(H,14,16)(H,17,18)
InChIKeyGAVUASDGHLWCEB-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.66
Rot. Bonds5

About 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid

2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid (PubChem CID 61243493) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
PubChem CID61243493
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)NC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H15NO4S/c15-6-5-9(13(17)18)14-12(16)11-7-8-3-1-2-4-10(8)19-11/h1-4,9,11,15H,5-7H2,(H,14,16)(H,17,18)
InChIKeyGAVUASDGHLWCEB-UHFFFAOYSA-N
XLogP0.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate
CID 43409716
N-[(1R)-2-hydroxy-1-phenylethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 103772752
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
CID 43354086
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
CID 43171234
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid
CID 43170318
N-(dicyclopropylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42938008
N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18138361
N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 106355848
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)propanoate
CID 60712541
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid (CID 61243493) is 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid is O=C(O)C(CCO)NC(=O)C1Cc2ccccc2S1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid?
The InChIKey is GAVUASDGHLWCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-6-5-9(13(17)18)14-12(16)11-7-8-3-1-2-4-10(8)19-11/h1-4,9,11,15H,5-7H2,(H,14,16)(H,17,18).
What are the key properties of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid?
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid has a molecular weight of 281.33 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 61243493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).