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

C13H15NO4S — CID 103256225

IUPAC3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CNCC(O)CO
InChIInChI=1S/C13H15NO4S/c15-7-8(16)5-14-6-10-9-3-1-2-4-11(9)19-12(10)13(17)18/h1-4,8,14-16H,5-7H2,(H,17,18)
InChIKeyPPVILWRHDUPNJJ-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.04
Rot. Bonds6

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

3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103256225) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103256225
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CNCC(O)CO
InChIInChI=1S/C13H15NO4S/c15-7-8(16)5-14-6-10-9-3-1-2-4-11(9)19-12(10)13(17)18/h1-4,8,14-16H,5-7H2,(H,17,18)
InChIKeyPPVILWRHDUPNJJ-UHFFFAOYSA-N
XLogP1.04
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238205
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301
3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 106162278
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-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103266777
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071
3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103249284
3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103250798
3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103259633

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid (CID 103256225) is 3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1CNCC(O)CO.
What is the InChIKey of 3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is PPVILWRHDUPNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-7-8(16)5-14-6-10-9-3-1-2-4-11(9)19-12(10)13(17)18/h1-4,8,14-16H,5-7H2,(H,17,18).
What are the key properties of 3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103256225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).