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

C13H15NO3S — CID 103238301

IUPAC3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(CO)NCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H15NO3S/c1-8(7-15)14-6-10-9-4-2-3-5-11(9)18-12(10)13(16)17/h2-5,8,14-15H,6-7H2,1H3,(H,16,17)
InChIKeyXFIFIEOXHGGZJM-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.07
Rot. Bonds5

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

3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103238301) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103238301
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(CO)NCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H15NO3S/c1-8(7-15)14-6-10-9-4-2-3-5-11(9)18-12(10)13(16)17/h2-5,8,14-15H,6-7H2,1H3,(H,16,17)
InChIKeyXFIFIEOXHGGZJM-UHFFFAOYSA-N
XLogP2.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 106162278
3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103256225
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071
3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107853921
3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 82364868
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490
3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238205
3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107866365
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
3-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103237543

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid (CID 103238301) is 3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid is CC(CO)NCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is XFIFIEOXHGGZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-8(7-15)14-6-10-9-4-2-3-5-11(9)18-12(10)13(16)17/h2-5,8,14-15H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103238301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).