3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride

C13H16ClNO2S — CID 172907533

IUPAC3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)Cc1csc2ccccc12.Cl
InChIInChI=1S/C13H15NO2S.ClH/c1-14(7-6-13(15)16)8-10-9-17-12-5-3-2-4-11(10)12;/h2-5,9H,6-8H2,1H3,(H,15,16);1H
InChIKeyIIQLFKCRNCBWAN-UHFFFAOYSA-N
MW285.80 g/mol
LogP3.23
Rot. Bonds5

About 3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride

3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride (PubChem CID 172907533) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
PubChem CID172907533
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)Cc1csc2ccccc12.Cl
InChIInChI=1S/C13H15NO2S.ClH/c1-14(7-6-13(15)16)8-10-9-17-12-5-3-2-4-11(10)12;/h2-5,9H,6-8H2,1H3,(H,15,16);1H
InChIKeyIIQLFKCRNCBWAN-UHFFFAOYSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid
CID 63737051
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748
(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237240
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate
CID 55703451
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
methyl 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanoate
CID 62111485
4-amino-N-(1-benzothiophen-3-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559866
N-(1-benzothiophen-3-ylmethyl)-2,2,2-trifluoro-N-methylethanamine
CID 115257994
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 63737039

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride (CID 172907533) is 3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride is CN(CCC(=O)O)Cc1csc2ccccc12.Cl.
What is the InChIKey of 3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride?
The InChIKey is IIQLFKCRNCBWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S.ClH/c1-14(7-6-13(15)16)8-10-9-17-12-5-3-2-4-11(10)12;/h2-5,9H,6-8H2,1H3,(H,15,16);1H.
What are the key properties of 3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride?
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride has a molecular weight of 285.80 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride is sourced from PubChem (CID 172907533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).