ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate

C19H33BrO2SSn — CID 10625881

IUPACethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1sc(C(=O)OCC)cc1Br
InChIInChI=1S/C7H6BrO2S.3C4H9.Sn/c1-2-10-7(9)6-3-5(8)4-11-6;3*1-3-4-2;/h3H,2H2,1H3;3*1,3-4H2,2H3;
InChIKeyBLQSRHURVOGVQV-UHFFFAOYSA-N
MW524.15 g/mol
LogP6.74
Rot. Bonds12

About ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate

ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate (PubChem CID 10625881) has the molecular formula C19H33BrO2SSn and a molecular weight of 524.15 g/mol. Its IUPAC name is ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate
PubChem CID10625881
Molecular FormulaC19H33BrO2SSn
Molecular Weight524.15 g/mol
Exact Mass524.04
IUPAC Nameethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1sc(C(=O)OCC)cc1Br
InChIInChI=1S/C7H6BrO2S.3C4H9.Sn/c1-2-10-7(9)6-3-5(8)4-11-6;3*1-3-4-2;/h3H,2H2,1H3;3*1,3-4H2,2H3;
InChIKeyBLQSRHURVOGVQV-UHFFFAOYSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.15
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate (CID 10625881) is ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate is CCCC[Sn](CCCC)(CCCC)c1sc(C(=O)OCC)cc1Br.
What is the InChIKey of ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate?
The InChIKey is BLQSRHURVOGVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrO2S.3C4H9.Sn/c1-2-10-7(9)6-3-5(8)4-11-6;3*1-3-4-2;/h3H,2H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate?
ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate has a molecular weight of 524.15 g/mol, XLogP of 6.74, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate is sourced from PubChem (CID 10625881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).