ethyl 3-bromo-5-phenylthiophene-2-carboxylate

C13H11BrO2S — CID 134960184

IUPACethyl 3-bromo-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1Br
InChIInChI=1S/C13H11BrO2S/c1-2-16-13(15)12-10(14)8-11(17-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyZXIMEIHEOOXQLJ-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.35
Rot. Bonds3

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

ethyl 3-bromo-5-phenylthiophene-2-carboxylate (PubChem CID 134960184) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is ethyl 3-bromo-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-phenylthiophene-2-carboxylate
PubChem CID134960184
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Nameethyl 3-bromo-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1Br
InChIInChI=1S/C13H11BrO2S/c1-2-16-13(15)12-10(14)8-11(17-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyZXIMEIHEOOXQLJ-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-bromo-5-phenylthiophene-2-carboxylate (CID 134960184) is ethyl 3-bromo-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1Br.
What is the InChIKey of ethyl 3-bromo-5-phenylthiophene-2-carboxylate?
The InChIKey is ZXIMEIHEOOXQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c1-2-16-13(15)12-10(14)8-11(17-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-bromo-5-phenylthiophene-2-carboxylate?
ethyl 3-bromo-5-phenylthiophene-2-carboxylate has a molecular weight of 311.20 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 134960184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).