ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C14H21BrO3S — CID 70818352

IUPACethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1Br
InChIInChI=1S/C14H21BrO3S/c1-7-17-13(16)12(18-14(4,5)6)10-8(2)19-9(3)11(10)15/h12H,7H2,1-6H3
InChIKeyDJZNQTADRFQVJN-UHFFFAOYSA-N
MW349.29 g/mol
LogP4.55
Rot. Bonds4

About ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 70818352) has the molecular formula C14H21BrO3S and a molecular weight of 349.29 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID70818352
Molecular FormulaC14H21BrO3S
Molecular Weight349.29 g/mol
Exact Mass348.04
IUPAC Nameethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1Br
InChIInChI=1S/C14H21BrO3S/c1-7-17-13(16)12(18-14(4,5)6)10-8(2)19-9(3)11(10)15/h12H,7H2,1-6H3
InChIKeyDJZNQTADRFQVJN-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]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-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 70818352) is ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1Br.
What is the InChIKey of ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is DJZNQTADRFQVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3S/c1-7-17-13(16)12(18-14(4,5)6)10-8(2)19-9(3)11(10)15/h12H,7H2,1-6H3.
What are the key properties of ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 349.29 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 70818352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).