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

C13H15NO4S — CID 43170318

IUPAC2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-7(15)11(13(17)18)14-12(16)10-6-8-4-2-3-5-9(8)19-10/h2-5,7,10-11,15H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyBRBKQRURSLHNIS-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.65
Rot. Bonds4

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

2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid (PubChem CID 43170318) 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)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid
PubChem CID43170318
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-7(15)11(13(17)18)14-12(16)10-6-8-4-2-3-5-9(8)19-10/h2-5,7,10-11,15H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyBRBKQRURSLHNIS-UHFFFAOYSA-N
XLogP0.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)propanoate
CID 60712541
N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18138361
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 61243493
N-(dicyclopropylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42938008
N-[(1R)-2-hydroxy-1-phenylethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 103772752
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61157694
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate
CID 43409716
N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51313014
3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid
CID 120541446

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid (CID 43170318) is 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid is CC(O)C(NC(=O)C1Cc2ccccc2S1)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid?
The InChIKey is BRBKQRURSLHNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-7(15)11(13(17)18)14-12(16)10-6-8-4-2-3-5-9(8)19-10/h2-5,7,10-11,15H,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid?
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid has a molecular weight of 281.33 g/mol, XLogP of 0.65, 4 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)-3-hydroxybutanoic acid is sourced from PubChem (CID 43170318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).