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

C14H17NO3S — CID 104552490

IUPAC3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(CO)N(C)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H17NO3S/c1-9(8-16)15(2)7-11-10-5-3-4-6-12(10)19-13(11)14(17)18/h3-6,9,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyYETMFNGDGZPTNE-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.41
Rot. Bonds5

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

3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 104552490) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID104552490
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(CO)N(C)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H17NO3S/c1-9(8-16)15(2)7-11-10-5-3-4-6-12(10)19-13(11)14(17)18/h3-6,9,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyYETMFNGDGZPTNE-UHFFFAOYSA-N
XLogP2.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 104556587
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63572760
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301
3-[[methyl(pentan-3-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63574249
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 82364868
3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 61448814
3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 63864111
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 63889346
3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 106162278
3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 141054220

Frequently Asked Questions

What is the IUPAC name of 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid (CID 104552490) is 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid is CC(CO)N(C)Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is YETMFNGDGZPTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(8-16)15(2)7-11-10-5-3-4-6-12(10)19-13(11)14(17)18/h3-6,9,16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 104552490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).