ethyl 2-bromo-5-cyanothiophene-3-carboxylate

C8H6BrNO2S — CID 131286439

IUPACethyl 2-bromo-5-cyanothiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)sc1Br
InChIInChI=1S/C8H6BrNO2S/c1-2-12-8(11)6-3-5(4-10)13-7(6)9/h3H,2H2,1H3
InChIKeyJHZAICJRYLXNAX-UHFFFAOYSA-N
MW260.11 g/mol
LogP2.56
Rot. Bonds2

About ethyl 2-bromo-5-cyanothiophene-3-carboxylate

ethyl 2-bromo-5-cyanothiophene-3-carboxylate (PubChem CID 131286439) has the molecular formula C8H6BrNO2S and a molecular weight of 260.11 g/mol. Its IUPAC name is ethyl 2-bromo-5-cyanothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-cyanothiophene-3-carboxylate
PubChem CID131286439
Molecular FormulaC8H6BrNO2S
Molecular Weight260.11 g/mol
Exact Mass258.93
IUPAC Nameethyl 2-bromo-5-cyanothiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)sc1Br
InChIInChI=1S/C8H6BrNO2S/c1-2-12-8(11)6-3-5(4-10)13-7(6)9/h3H,2H2,1H3
InChIKeyJHZAICJRYLXNAX-UHFFFAOYSA-N
XLogP2.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 5-bromothiophene-2-carboxylate
CID 605723
Methyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
CID 18536976
Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate
CID 816702
Methyl 5-bromo-4-methylthiophene-2-carboxylate
CID 2795489
Methyl 3-cyanothiophene-2-carboxylate
CID 2807578
Methyl 2-bromo-5-methylthiophene-3-carboxylate
CID 37818645
Methyl 5-bromo-2-methylthiophene-3-carboxylate
CID 57839448
Ethyl 5-cyano-3-methylthiophene-2-carboxylate
CID 59179684
Methyl 5-bromo-2-formylthiophene-3-carboxylate
CID 134413828
5-Bromo-4-cyanothiophene-2-carboxylic acid
CID 83679158
Ethyl 4,5-dibromothiophene-2-carboxylate
CID 15073982
Ethyl cyanothiolformate
CID 129719067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-cyanothiophene-3-carboxylate?
The IUPAC name of ethyl 2-bromo-5-cyanothiophene-3-carboxylate (CID 131286439) is ethyl 2-bromo-5-cyanothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-cyanothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-cyanothiophene-3-carboxylate is CCOC(=O)c1cc(C#N)sc1Br.
What is the InChIKey of ethyl 2-bromo-5-cyanothiophene-3-carboxylate?
The InChIKey is JHZAICJRYLXNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2S/c1-2-12-8(11)6-3-5(4-10)13-7(6)9/h3H,2H2,1H3.
What are the key properties of ethyl 2-bromo-5-cyanothiophene-3-carboxylate?
ethyl 2-bromo-5-cyanothiophene-3-carboxylate has a molecular weight of 260.11 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-cyanothiophene-3-carboxylate is sourced from PubChem (CID 131286439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).