2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid

C11H14BrNO4S — CID 115144485

IUPAC2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid
SMILESCN(CCc1cc(Br)cs1)C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-13(9(11(16)17)5-10(14)15)3-2-8-4-7(12)6-18-8/h4,6,9H,2-3,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyBLIQEUVFRSJTMA-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.91
Rot. Bonds7

About 2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid

2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid (PubChem CID 115144485) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid
PubChem CID115144485
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid
SMILESCN(CCc1cc(Br)cs1)C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-13(9(11(16)17)5-10(14)15)3-2-8-4-7(12)6-18-8/h4,6,9H,2-3,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyBLIQEUVFRSJTMA-UHFFFAOYSA-N
XLogP1.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
2-amino-N-[2-(4-bromothiophen-2-yl)ethyl]-N-methylpropanamide
CID 115152569
2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid
CID 115144452
3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid
CID 66115021
2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165452
2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
CID 115144422
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119368217
5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82848749
N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide
CID 115188991
2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188027
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
CID 54984285
2-[3,3-dimethylbutyl(methyl)amino]butanedioic acid
CID 115144476

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid (CID 115144485) is 2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid is CN(CCc1cc(Br)cs1)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid?
The InChIKey is BLIQEUVFRSJTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-13(9(11(16)17)5-10(14)15)3-2-8-4-7(12)6-18-8/h4,6,9H,2-3,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid?
2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid has a molecular weight of 336.21 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid is sourced from PubChem (CID 115144485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).