3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid

C14H17NO3S — CID 138045748

IUPAC3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(Cc1csc2ccccc12)CC(C)(O)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-14(18,13(16)17)9-15(2)7-10-8-19-12-6-4-3-5-11(10)12/h3-6,8,18H,7,9H2,1-2H3,(H,16,17)
InChIKeyOYCBGRATBPMPKZ-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.17
Rot. Bonds5

About 3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid

3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 138045748) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID138045748
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(Cc1csc2ccccc12)CC(C)(O)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-14(18,13(16)17)9-15(2)7-10-8-19-12-6-4-3-5-11(10)12/h3-6,8,18H,7,9H2,1-2H3,(H,16,17)
InChIKeyOYCBGRATBPMPKZ-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
N-(1-benzothiophen-3-ylmethyl)-2,2,2-trifluoro-N-methylethanamine
CID 115257994
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237240
3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid
CID 63737051
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 63737039
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate
CID 55703451
N-(1-benzothiophen-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 75414970
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid (CID 138045748) is 3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid is CN(Cc1csc2ccccc12)CC(C)(O)C(=O)O.
What is the InChIKey of 3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is OYCBGRATBPMPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(18,13(16)17)9-15(2)7-10-8-19-12-6-4-3-5-11(10)12/h3-6,8,18H,7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid?
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 138045748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).