[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

C17H18N2O4S — CID 8520239

IUPAC[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCCOc1ccccc1
InChIInChI=1S/C17H18N2O4S/c1-24-16-14(8-5-9-19-16)17(21)23-12-15(20)18-10-11-22-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H,18,20)
InChIKeyRSUVQDFAZLAKQM-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.16
Rot. Bonds8

About [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8520239) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8520239
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCCOc1ccccc1
InChIInChI=1S/C17H18N2O4S/c1-24-16-14(8-5-9-19-16)17(21)23-12-15(20)18-10-11-22-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H,18,20)
InChIKeyRSUVQDFAZLAKQM-UHFFFAOYSA-N
XLogP2.16
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9344004
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8003023
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572607
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572727
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572724
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18193579
[2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520255
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2079481
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432250
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765544
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2404132
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46458881

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8520239) is [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NCCOc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is RSUVQDFAZLAKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-24-16-14(8-5-9-19-16)17(21)23-12-15(20)18-10-11-22-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H,18,20).
What are the key properties of [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8520239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).