[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C19H21NO3S — CID 8764978

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21NO3S/c1-19(2,3)14-9-7-13(8-10-14)16(21)12-23-18(22)15-6-5-11-20-17(15)24-4/h5-11H,12H2,1-4H3
InChIKeyISOSTBFBENQVSV-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.14
Rot. Bonds5

About [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8764978) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8764978
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21NO3S/c1-19(2,3)14-9-7-13(8-10-14)16(21)12-23-18(22)15-6-5-11-20-17(15)24-4/h5-11H,12H2,1-4H3
InChIKeyISOSTBFBENQVSV-UHFFFAOYSA-N
XLogP4.14
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765097
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765544
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9344004
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765128
[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3382488
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765392
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765561
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520271
[[diethyl-(2-methylsulfanylpyridine-3-carbonyl)oxystannyl]oxy-diethylstannyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16686332
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572607
[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3545378
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343773

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8764978) is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is ISOSTBFBENQVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-19(2,3)14-9-7-13(8-10-14)16(21)12-23-18(22)15-6-5-11-20-17(15)24-4/h5-11H,12H2,1-4H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8764978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).