[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C12H7BrClNO3S — CID 2431489

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1cncc(Br)c1
InChIInChI=1S/C12H7BrClNO3S/c13-8-3-7(4-15-5-8)12(17)18-6-9(16)10-1-2-11(14)19-10/h1-5H,6H2
InChIKeyPAEYEODHPOYUFM-UHFFFAOYSA-N
MW360.62 g/mol
LogP3.60
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2431489) has the molecular formula C12H7BrClNO3S and a molecular weight of 360.62 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2431489
Molecular FormulaC12H7BrClNO3S
Molecular Weight360.62 g/mol
Exact Mass358.90
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1cncc(Br)c1
InChIInChI=1S/C12H7BrClNO3S/c13-8-3-7(4-15-5-8)12(17)18-6-9(16)10-1-2-11(14)19-10/h1-5H,6H2
InChIKeyPAEYEODHPOYUFM-UHFFFAOYSA-N
XLogP3.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.62
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-Bromothiophen-2-yl)-2-oxoethyl 2-(methylthio)nicotinate
CID 2336320
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromopyridine-3-carboxylate
CID 2364727
2-(5-Chlorothiophen-2-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2443498
6-Chloronicotinic acid [6,8-diketo-7-methyl-3-(3-thienyl)isochromen-7-yl] ester
CID 16759506
2-(5-Chlorothiophen-2-yl)-2-oxoethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2680094
(Thiophen-2-yl)methyl 2-chloropyridine-3-carboxylate
CID 2375156
(5-Chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55379410
Thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 107143798
2-Thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 113344670
(5-Bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate
CID 166340791
2-Chloro-3-(5-ethoxycarbonyl-2-thenoyl)pyridine
CID 24723342
Methyl 2-bromo-4-(5-chlorothiophen-2-yl)pyridine-3-carboxylate
CID 53671403

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2431489) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(OCC(=O)c1ccc(Cl)s1)c1cncc(Br)c1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is PAEYEODHPOYUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNO3S/c13-8-3-7(4-15-5-8)12(17)18-6-9(16)10-1-2-11(14)19-10/h1-5H,6H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 360.62 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2431489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).