methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate

C10H12BrNO3S — CID 103492522

IUPACmethyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)Cc1cccs1
InChIInChI=1S/C10H12BrNO3S/c1-15-10(14)8(11)6-12-9(13)5-7-3-2-4-16-7/h2-4,8H,5-6H2,1H3,(H,12,13)
InChIKeyGEHNZLCPGXRMNJ-UHFFFAOYSA-N
MW306.18 g/mol
LogP1.34
Rot. Bonds5

About methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate

methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate (PubChem CID 103492522) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate
PubChem CID103492522
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Namemethyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)Cc1cccs1
InChIInChI=1S/C10H12BrNO3S/c1-15-10(14)8(11)6-12-9(13)5-7-3-2-4-16-7/h2-4,8H,5-6H2,1H3,(H,12,13)
InChIKeyGEHNZLCPGXRMNJ-UHFFFAOYSA-N
XLogP1.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
N-[2-(methylamino)propyl]-2-thiophen-2-ylacetamide;hydrochloride
CID 120827269
ethyl 2-[(2-thiophen-2-ylacetyl)amino]acetate
CID 4632592
N-[(2R)-2-hydroxy-3-phenylpropyl]-2-thiophen-2-ylacetamide
CID 95379088
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate
CID 103238683
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
methyl 2-phenyl-2-[(2-thiophen-2-ylacetyl)amino]acetate
CID 62109356
methyl 2-amino-3-(thiophene-2-carbonylamino)propanoate
CID 22661369
methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate
CID 103492454
methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
CID 103244670
N-(2-ethylhexyl)-2-thiophen-2-ylacetamide
CID 2916095

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate (CID 103492522) is methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate is COC(=O)C(Br)CNC(=O)Cc1cccs1.
What is the InChIKey of methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate?
The InChIKey is GEHNZLCPGXRMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-15-10(14)8(11)6-12-9(13)5-7-3-2-4-16-7/h2-4,8H,5-6H2,1H3,(H,12,13).
What are the key properties of methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate?
methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate has a molecular weight of 306.18 g/mol, XLogP of 1.34, 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-[(2-thiophen-2-ylacetyl)amino]propanoate is sourced from PubChem (CID 103492522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).