2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid

C12H16BrNO4S — CID 119188912

IUPAC2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)CCc1cc(Br)cs1
InChIInChI=1S/C12H16BrNO4S/c1-18-5-4-14(7-12(16)17)11(15)3-2-10-6-9(13)8-19-10/h6,8H,2-5,7H2,1H3,(H,16,17)
InChIKeyYHSBUGRNBRJNJV-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.00
Rot. Bonds8

About 2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid

2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 119188912) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid
PubChem CID119188912
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)CCc1cc(Br)cs1
InChIInChI=1S/C12H16BrNO4S/c1-18-5-4-14(7-12(16)17)11(15)3-2-10-6-9(13)8-19-10/h6,8H,2-5,7H2,1H3,(H,16,17)
InChIKeyYHSBUGRNBRJNJV-UHFFFAOYSA-N
XLogP2.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-bromophenyl)propanoyl-(2-methoxyethyl)amino]acetic acid
CID 119348164
2-[3-(3,5-dimethoxyphenyl)propanoyl-(2-methoxyethyl)amino]acetic acid
CID 119189335
N-(2-aminoethyl)-3-(4-bromothiophen-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886615
2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid
CID 119348154
2-[(4,5-dibromothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 54969488
2-[2-methoxyethyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetic acid
CID 119189502
2-[[5-(dimethylamino)-5-oxopentanoyl]-(2-methoxyethyl)amino]acetic acid
CID 119189683
3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119912395
2-[[2-(4-bromo-3-fluorophenyl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 120516212
2-[2-methoxyethyl-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]amino]acetic acid
CID 119188959
2-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 120516149
2-[2-methoxyethyl-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetic acid
CID 119189019

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid (CID 119188912) is 2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)CCc1cc(Br)cs1.
What is the InChIKey of 2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is YHSBUGRNBRJNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-18-5-4-14(7-12(16)17)11(15)3-2-10-6-9(13)8-19-10/h6,8H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid?
2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 350.23 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromothiophen-2-yl)propanoyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 119188912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).