[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C14H12BrNO4S — CID 2336498

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H12BrNO4S/c1-2-19-13-9(4-3-7-16-13)14(18)20-8-10(17)11-5-6-12(15)21-11/h3-7H,2,8H2,1H3
InChIKeyTXEFYEHEZUDNJS-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.34
Rot. Bonds6

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2336498) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2336498
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H12BrNO4S/c1-2-19-13-9(4-3-7-16-13)14(18)20-8-10(17)11-5-6-12(15)21-11/h3-7H,2,8H2,1H3
InChIKeyTXEFYEHEZUDNJS-UHFFFAOYSA-N
XLogP3.34
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2336498) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is TXEFYEHEZUDNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-2-19-13-9(4-3-7-16-13)14(18)20-8-10(17)11-5-6-12(15)21-11/h3-7H,2,8H2,1H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 370.22 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2336498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).