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

C13H10BrNO3S2 — CID 2336320

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C13H10BrNO3S2/c1-19-12-8(3-2-6-15-12)13(17)18-7-9(16)10-4-5-11(14)20-10/h2-6H,7H2,1H3
InChIKeyHSEWHWYBHCYBKO-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.67
Rot. Bonds5

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

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2336320) has the molecular formula C13H10BrNO3S2 and a molecular weight of 372.27 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2336320
Molecular FormulaC13H10BrNO3S2
Molecular Weight372.27 g/mol
Exact Mass370.93
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C13H10BrNO3S2/c1-19-12-8(3-2-6-15-12)13(17)18-7-9(16)10-4-5-11(14)20-10/h2-6H,7H2,1H3
InChIKeyHSEWHWYBHCYBKO-UHFFFAOYSA-N
XLogP3.67
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.67
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-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2336320) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is HSEWHWYBHCYBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S2/c1-19-12-8(3-2-6-15-12)13(17)18-7-9(16)10-4-5-11(14)20-10/h2-6H,7H2,1H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 372.27 g/mol, XLogP of 3.67, 5 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-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2336320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).