2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid

C16H21NO2S — CID 114911111

IUPAC2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(C)c1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C16H21NO2S/c1-4-9-16(3,15(18)19)17-11(2)14-10-12-7-5-6-8-13(12)20-14/h5-8,10-11,17H,4,9H2,1-3H3,(H,18,19)
InChIKeySSNJVMLNSGASRF-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.20
Rot. Bonds6

About 2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid

2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid (PubChem CID 114911111) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid
PubChem CID114911111
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(C)c1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C16H21NO2S/c1-4-9-16(3,15(18)19)17-11(2)14-10-12-7-5-6-8-13(12)20-14/h5-8,10-11,17H,4,9H2,1-3H3,(H,18,19)
InChIKeySSNJVMLNSGASRF-UHFFFAOYSA-N
XLogP4.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1-benzothiophen-2-yl)ethyl]-2-hydroxypentanoic acid
CID 114911247
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-ethylpropanamide
CID 114909718
2-methyl-2-[(2-methyl-1-phenylpropyl)amino]pentanoic acid
CID 65055783
N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine
CID 114909916
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-tert-butylpropanamide
CID 104579257
(2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid
CID 57126744
N-[1-(1-benzothiophen-2-yl)ethyl]butan-2-amine
CID 115718240
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid
CID 65055932
2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
CID 114909694
2-methyl-2-(1-phenylethylcarbamoylamino)pentanoic acid
CID 61187475
1-(1-benzothiophen-2-yl)-N-[(2-ethylphenyl)methyl]ethanamine
CID 114909932

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid (CID 114911111) is 2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid is CCCC(C)(NC(C)c1cc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid?
The InChIKey is SSNJVMLNSGASRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-9-16(3,15(18)19)17-11(2)14-10-12-7-5-6-8-13(12)20-14/h5-8,10-11,17H,4,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid?
2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid has a molecular weight of 291.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid is sourced from PubChem (CID 114911111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).