[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate

C16H15BrN2O3S — CID 8871549

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NCCSc1ccccc1
InChIInChI=1S/C16H15BrN2O3S/c17-13-8-12(9-18-10-13)16(21)22-11-15(20)19-6-7-23-14-4-2-1-3-5-14/h1-5,8-10H,6-7,11H2,(H,19,20)
InChIKeyYRGSPPANNSDQOU-UHFFFAOYSA-N
MW395.28 g/mol
LogP2.91
Rot. Bonds7

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate (PubChem CID 8871549) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate
PubChem CID8871549
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NCCSc1ccccc1
InChIInChI=1S/C16H15BrN2O3S/c17-13-8-12(9-18-10-13)16(21)22-11-15(20)19-6-7-23-14-4-2-1-3-5-14/h1-5,8-10H,6-7,11H2,(H,19,20)
InChIKeyYRGSPPANNSDQOU-UHFFFAOYSA-N
XLogP2.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate
CID 8953636
phenacyl 5-bromopyridine-3-carboxylate
CID 2586792
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605977
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7604850
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 18197193
5-bromo-N-[2-(4-chlorophenyl)sulfanylethyl]pyridine-3-carboxamide
CID 27883856
[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 16522916
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8953019
[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 16523043
2-ethoxy-N-(2-phenylsulfanylethyl)acetamide
CID 60668624
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 8860992

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate (CID 8871549) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate is O=C(COC(=O)c1cncc(Br)c1)NCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is YRGSPPANNSDQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c17-13-8-12(9-18-10-13)16(21)22-11-15(20)19-6-7-23-14-4-2-1-3-5-14/h1-5,8-10H,6-7,11H2,(H,19,20).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 395.28 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 8871549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).