[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

C22H20N2O4S — CID 8003023

IUPAC[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-29-21-19(8-5-13-23-21)22(26)28-15-20(25)24-17-9-11-18(12-10-17)27-14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,24,25)
InChIKeyRCPYRGTTXKLOEH-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.18
Rot. Bonds8

About [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8003023) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8003023
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-29-21-19(8-5-13-23-21)22(26)28-15-20(25)24-17-9-11-18(12-10-17)27-14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,24,25)
InChIKeyRCPYRGTTXKLOEH-UHFFFAOYSA-N
XLogP4.18
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-N-(4-phenylmethoxyphenyl)pyridine-3-carboxamide
CID 2446896
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572724
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765544
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] pyridine-2-carboxylate
CID 7866583
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520239
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648215
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-hydroxybenzoate
CID 2426200
[2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520255
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727286
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2404132
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7149521
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(2-methylphenyl)acetate
CID 7489257

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8003023) is [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is RCPYRGTTXKLOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-29-21-19(8-5-13-23-21)22(26)28-15-20(25)24-17-9-11-18(12-10-17)27-14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,24,25).
What are the key properties of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8003023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).