amino 2-(4-bromothiophen-2-yl)propanoate

C7H8BrNO2S — CID 90857194

IUPACamino 2-(4-bromothiophen-2-yl)propanoate
SMILESCC(C(=O)ON)c1cc(Br)cs1
InChIInChI=1S/C7H8BrNO2S/c1-4(7(10)11-9)6-2-5(8)3-12-6/h2-4H,9H2,1H3
InChIKeyUTLDSWDKLOCFON-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.03
Rot. Bonds2

About amino 2-(4-bromothiophen-2-yl)propanoate

amino 2-(4-bromothiophen-2-yl)propanoate (PubChem CID 90857194) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is amino 2-(4-bromothiophen-2-yl)propanoate.

Molecular Properties

Compound Nameamino 2-(4-bromothiophen-2-yl)propanoate
PubChem CID90857194
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Nameamino 2-(4-bromothiophen-2-yl)propanoate
SMILESCC(C(=O)ON)c1cc(Br)cs1
InChIInChI=1S/C7H8BrNO2S/c1-4(7(10)11-9)6-2-5(8)3-12-6/h2-4H,9H2,1H3
InChIKeyUTLDSWDKLOCFON-UHFFFAOYSA-N
XLogP2.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromothiophen-2-yl)ethanol
CID 12792392
(1S)-1-(4-bromothiophen-2-yl)ethanamine
CID 64712232
methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate
CID 116946092
(1S)-1-(4-bromothiophen-2-yl)ethanamine;hydrochloride
CID 155903190
ethyl 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetate
CID 116914263
2-amino-1-(4-bromothiophen-2-yl)-3-methylbutan-1-ol
CID 21152201
ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride
CID 171245711
2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid
CID 54595909
(4R)-4-amino-4-(4-bromothiophen-2-yl)butan-1-ol;hydrochloride
CID 171198523
(1R)-1-(4-bromothiophen-2-yl)propane-1,3-diamine
CID 131145468
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
2-(4-bromothiophen-2-yl)-3-methylbutanenitrile
CID 116964631

Frequently Asked Questions

What is the IUPAC name of amino 2-(4-bromothiophen-2-yl)propanoate?
The IUPAC name of amino 2-(4-bromothiophen-2-yl)propanoate (CID 90857194) is amino 2-(4-bromothiophen-2-yl)propanoate.
What is the SMILES notation for amino 2-(4-bromothiophen-2-yl)propanoate?
The canonical SMILES for amino 2-(4-bromothiophen-2-yl)propanoate is CC(C(=O)ON)c1cc(Br)cs1.
What is the InChIKey of amino 2-(4-bromothiophen-2-yl)propanoate?
The InChIKey is UTLDSWDKLOCFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-4(7(10)11-9)6-2-5(8)3-12-6/h2-4H,9H2,1H3.
What are the key properties of amino 2-(4-bromothiophen-2-yl)propanoate?
amino 2-(4-bromothiophen-2-yl)propanoate has a molecular weight of 250.12 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-(4-bromothiophen-2-yl)propanoate is sourced from PubChem (CID 90857194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).