2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid

C10H13Br2NO3S — CID 102845098

IUPAC2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)Cc1cc(Br)c(Br)s1
InChIInChI=1S/C10H13Br2NO3S/c1-16-3-2-13(6-9(14)15)5-7-4-8(11)10(12)17-7/h4H,2-3,5-6H2,1H3,(H,14,15)
InChIKeyGEHCYEAJOUJAMD-UHFFFAOYSA-N
MW387.09 g/mol
LogP2.81
Rot. Bonds7

About 2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid

2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 102845098) has the molecular formula C10H13Br2NO3S and a molecular weight of 387.09 g/mol. Its IUPAC name is 2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid
PubChem CID102845098
Molecular FormulaC10H13Br2NO3S
Molecular Weight387.09 g/mol
Exact Mass384.90
IUPAC Name2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)Cc1cc(Br)c(Br)s1
InChIInChI=1S/C10H13Br2NO3S/c1-16-3-2-13(6-9(14)15)5-7-4-8(11)10(12)17-7/h4H,2-3,5-6H2,1H3,(H,14,15)
InChIKeyGEHCYEAJOUJAMD-UHFFFAOYSA-N
XLogP2.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.09
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl n-((4-bromothiophen-2-yl)methyl)-n-methylglycinate
CID 51081645
Methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate
CID 51086716
2-[(3-Bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257701
2-[(5-Bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258605
2-[(4-Bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258871
2-[1-(5-Bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265660
2-[(4-Bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 102845161
2-[(4,5-Dibromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 113744106
2-[1-(4-Bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 113949361
Methyl 2-[prop-2-enyl(thiophen-2-ylmethyl)amino]acetate
CID 45797234
Methyl 2-[methyl(thiophen-2-ylmethyl)amino]acetate
CID 43396779
Methyl 2-[(5-bromothiophen-2-yl)methylamino]acetate
CID 28432229

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid (CID 102845098) is 2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)Cc1cc(Br)c(Br)s1.
What is the InChIKey of 2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is GEHCYEAJOUJAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO3S/c1-16-3-2-13(6-9(14)15)5-7-4-8(11)10(12)17-7/h4H,2-3,5-6H2,1H3,(H,14,15).
What are the key properties of 2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid?
2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 387.09 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 102845098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).