diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate

C12H15BrO5S — CID 113298285

IUPACdiethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)c1sccc1Br
InChIInChI=1S/C12H15BrO5S/c1-3-17-11(15)8(12(16)18-4-2)9(14)10-7(13)5-6-19-10/h5-6,8-9,14H,3-4H2,1-2H3
InChIKeyZTCNEWUKNQSLHZ-UHFFFAOYSA-N
MW351.22 g/mol
LogP2.29
Rot. Bonds6

About diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate

diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate (PubChem CID 113298285) has the molecular formula C12H15BrO5S and a molecular weight of 351.22 g/mol. Its IUPAC name is diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate
PubChem CID113298285
Molecular FormulaC12H15BrO5S
Molecular Weight351.22 g/mol
Exact Mass349.98
IUPAC Namediethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)c1sccc1Br
InChIInChI=1S/C12H15BrO5S/c1-3-17-11(15)8(12(16)18-4-2)9(14)10-7(13)5-6-19-10/h5-6,8-9,14H,3-4H2,1-2H3
InChIKeyZTCNEWUKNQSLHZ-UHFFFAOYSA-N
XLogP2.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-bromothiophen-2-yl)pentanoate
CID 83043654
ethyl 2-[1-(3-bromothiophen-2-yl)ethylamino]propanoate
CID 61498304
ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride
CID 171230640
1-(3-bromothiophen-2-yl)-2-propylpentan-1-ol
CID 82987065
ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate
CID 115380668
(1R)-1-(3-bromothiophen-2-yl)propan-1-ol
CID 82758861
ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate
CID 4654193
1-(3-bromothiophen-2-yl)-3-ethoxypropan-1-ol
CID 105119402
3-amino-1-(3-bromothiophen-2-yl)-2-(4-methylphenyl)propan-1-ol
CID 65187627
1-(3-bromothiophen-2-yl)-3-propoxypropan-1-ol
CID 105119347
(3R)-3-amino-3-(3-bromothiophen-2-yl)propanamide
CID 115380713
1-(3-bromothiophen-2-yl)-2-ethoxy-2-methylpropan-1-amine
CID 116726184

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate?
The IUPAC name of diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate (CID 113298285) is diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate?
The canonical SMILES for diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(O)c1sccc1Br.
What is the InChIKey of diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate?
The InChIKey is ZTCNEWUKNQSLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5S/c1-3-17-11(15)8(12(16)18-4-2)9(14)10-7(13)5-6-19-10/h5-6,8-9,14H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate?
diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate has a molecular weight of 351.22 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate is sourced from PubChem (CID 113298285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).