methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate

C10H14BrNO2S — CID 103249721

IUPACmethyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate
SMILESCOC(=O)C(Br)CNC(C)c1ccsc1
InChIInChI=1S/C10H14BrNO2S/c1-7(8-3-4-15-6-8)12-5-9(11)10(13)14-2/h3-4,6-7,9,12H,5H2,1-2H3
InChIKeyKWKMUVNCOQWFNT-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate

methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate (PubChem CID 103249721) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate
PubChem CID103249721
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Namemethyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate
SMILESCOC(=O)C(Br)CNC(C)c1ccsc1
InChIInChI=1S/C10H14BrNO2S/c1-7(8-3-4-15-6-8)12-5-9(11)10(13)14-2/h3-4,6-7,9,12H,5H2,1-2H3
InChIKeyKWKMUVNCOQWFNT-UHFFFAOYSA-N
XLogP2.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate
CID 103238683
methyl (2S)-2-bromo-2-thiophen-3-ylacetate
CID 99645005
methyl 2-(2-methylpropylamino)-2-thiophen-3-ylacetate
CID 61002769
methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate
CID 103245889
methyl 4-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62091746
methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62089111
methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-methylbutanoate
CID 114188531
2-methylsulfanyl-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 115895627
N-(2-methoxyethyl)-1-thiophen-3-ylethanamine
CID 53274740
3-(1-thiophen-3-ylethylamino)propan-1-ol
CID 53274757
methyl 3-amino-2-thiophen-3-ylpropanoate
CID 19756646
1-cyclopropyl-2-(1-thiophen-3-ylethylamino)ethanol
CID 63295027

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate (CID 103249721) is methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate is COC(=O)C(Br)CNC(C)c1ccsc1.
What is the InChIKey of methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate?
The InChIKey is KWKMUVNCOQWFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-7(8-3-4-15-6-8)12-5-9(11)10(13)14-2/h3-4,6-7,9,12H,5H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate?
methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate has a molecular weight of 292.20 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate is sourced from PubChem (CID 103249721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).