3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid

C13H15NO3S — CID 103238205

IUPAC3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CNCCCO
InChIInChI=1S/C13H15NO3S/c15-7-3-6-14-8-10-9-4-1-2-5-11(9)18-12(10)13(16)17/h1-2,4-5,14-15H,3,6-8H2,(H,16,17)
InChIKeyFZMLUXLJCVHGJU-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.07
Rot. Bonds6

About 3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid

3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103238205) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103238205
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CNCCCO
InChIInChI=1S/C13H15NO3S/c15-7-3-6-14-8-10-9-4-1-2-5-11(9)18-12(10)13(16)17/h1-2,4-5,14-15H,3,6-8H2,(H,16,17)
InChIKeyFZMLUXLJCVHGJU-UHFFFAOYSA-N
XLogP2.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 106162278
3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103266777
3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103256225
3-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 106238437
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107853921
3-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103237543
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071
3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103242475
3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103250798

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid (CID 103238205) is 3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1CNCCCO.
What is the InChIKey of 3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is FZMLUXLJCVHGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-7-3-6-14-8-10-9-4-1-2-5-11(9)18-12(10)13(16)17/h1-2,4-5,14-15H,3,6-8H2,(H,16,17).
What are the key properties of 3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103238205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).