2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid

C12H17Cl2NO2S — CID 114082706

IUPAC2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(C)c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C12H17Cl2NO2S/c1-6(2)4-9(12(16)17)15-7(3)8-5-10(13)18-11(8)14/h5-7,9,15H,4H2,1-3H3,(H,16,17)
InChIKeyHUBYAJDFVPYARF-UHFFFAOYSA-N
MW310.25 g/mol
LogP4.20
Rot. Bonds6

About 2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid

2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid (PubChem CID 114082706) has the molecular formula C12H17Cl2NO2S and a molecular weight of 310.25 g/mol. Its IUPAC name is 2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid
PubChem CID114082706
Molecular FormulaC12H17Cl2NO2S
Molecular Weight310.25 g/mol
Exact Mass309.04
IUPAC Name2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(C)c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C12H17Cl2NO2S/c1-6(2)4-9(12(16)17)15-7(3)8-5-10(13)18-11(8)14/h5-7,9,15H,4H2,1-3H3,(H,16,17)
InChIKeyHUBYAJDFVPYARF-UHFFFAOYSA-N
XLogP4.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 61470760
1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 43493044
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115721968
methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate
CID 43688973
(2S)-2-[(2-chlorothiophen-3-yl)methylamino]-4-methylpentanoic acid
CID 120510918
2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid
CID 114020996
(2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 29295898
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348956
1-(2,5-dichlorothiophen-3-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]ethanamine
CID 113261082
2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 23573061
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43170154

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid (CID 114082706) is 2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid is CC(C)CC(NC(C)c1cc(Cl)sc1Cl)C(=O)O.
What is the InChIKey of 2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid?
The InChIKey is HUBYAJDFVPYARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2S/c1-6(2)4-9(12(16)17)15-7(3)8-5-10(13)18-11(8)14/h5-7,9,15H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid?
2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid has a molecular weight of 310.25 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-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid is sourced from PubChem (CID 114082706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).