ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate

C12H18BrNO2S — CID 115380668

IUPACethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate
SMILESCCOC(=O)C(NC(C)CC)c1sccc1Br
InChIInChI=1S/C12H18BrNO2S/c1-4-8(3)14-10(12(15)16-5-2)11-9(13)6-7-17-11/h6-8,10,14H,4-5H2,1-3H3
InChIKeyCXEPOCYYLKHOLZ-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.50
Rot. Bonds6

About ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate

ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate (PubChem CID 115380668) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate
PubChem CID115380668
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Nameethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate
SMILESCCOC(=O)C(NC(C)CC)c1sccc1Br
InChIInChI=1S/C12H18BrNO2S/c1-4-8(3)14-10(12(15)16-5-2)11-9(13)6-7-17-11/h6-8,10,14H,4-5H2,1-3H3
InChIKeyCXEPOCYYLKHOLZ-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate?
The IUPAC name of ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate (CID 115380668) is ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate.
What is the SMILES notation for ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate?
The canonical SMILES for ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate is CCOC(=O)C(NC(C)CC)c1sccc1Br.
What is the InChIKey of ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate?
The InChIKey is CXEPOCYYLKHOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-4-8(3)14-10(12(15)16-5-2)11-9(13)6-7-17-11/h6-8,10,14H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate?
ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate has a molecular weight of 320.25 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate is sourced from PubChem (CID 115380668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).