2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid

C8H9BrClNO2S — CID 102844923

IUPAC2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C8H9BrClNO2S/c1-11(4-7(12)13)3-5-2-6(9)8(10)14-5/h2H,3-4H2,1H3,(H,12,13)
InChIKeyDKOABMGERAFEKJ-UHFFFAOYSA-N
MW298.59 g/mol
LogP2.68
Rot. Bonds4

About 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid

2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid (PubChem CID 102844923) has the molecular formula C8H9BrClNO2S and a molecular weight of 298.59 g/mol. Its IUPAC name is 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid
PubChem CID102844923
Molecular FormulaC8H9BrClNO2S
Molecular Weight298.59 g/mol
Exact Mass296.92
IUPAC Name2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C8H9BrClNO2S/c1-11(4-7(12)13)3-5-2-6(9)8(10)14-5/h2H,3-4H2,1H3,(H,12,13)
InChIKeyDKOABMGERAFEKJ-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.59
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 102841504
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845011
2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid
CID 102844970
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid
CID 102845170
3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid
CID 102845004
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845049
2-[(3-bromofuran-2-yl)methyl-methylamino]acetic acid
CID 106889491
(2R)-3-(4-bromo-5-chlorothiophen-2-yl)-2-hydroxypropanoic acid
CID 125424978
(2S)-2-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoic acid
CID 102841274
4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 102845149
2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 102845057
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 102845105

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid (CID 102844923) is 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1cc(Br)c(Cl)s1.
What is the InChIKey of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid?
The InChIKey is DKOABMGERAFEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClNO2S/c1-11(4-7(12)13)3-5-2-6(9)8(10)14-5/h2H,3-4H2,1H3,(H,12,13).
What are the key properties of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid?
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid has a molecular weight of 298.59 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 102844923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).