ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate

C11H12BrNO2S — CID 13275563

IUPACethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1[nH]c2sccc2c1CCBr
InChIInChI=1S/C11H12BrNO2S/c1-2-15-11(14)9-7(3-5-12)8-4-6-16-10(8)13-9/h4,6,13H,2-3,5H2,1H3
InChIKeyQTNHKXIQPRJDSS-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.34
Rot. Bonds4

About ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate

ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 13275563) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID13275563
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Nameethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1[nH]c2sccc2c1CCBr
InChIInChI=1S/C11H12BrNO2S/c1-2-15-11(14)9-7(3-5-12)8-4-6-16-10(8)13-9/h4,6,13H,2-3,5H2,1H3
InChIKeyQTNHKXIQPRJDSS-UHFFFAOYSA-N
XLogP3.34
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 54734835
ethyl 2-(2-bromoethyl)-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate
CID 175914939
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate
CID 60811370
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101267439
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 139189234
(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
CID 7576620
ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate
CID 115571598
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate (CID 13275563) is ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate is CCOC(=O)c1[nH]c2sccc2c1CCBr.
What is the InChIKey of ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is QTNHKXIQPRJDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c1-2-15-11(14)9-7(3-5-12)8-4-6-16-10(8)13-9/h4,6,13H,2-3,5H2,1H3.
What are the key properties of ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate?
ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 302.19 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromoethyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 13275563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).