[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate

C19H21NO3S — CID 8765097

IUPAC[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C19H21NO3S/c1-11-9-16(14(4)13(3)12(11)2)17(21)10-23-19(22)15-7-6-8-20-18(15)24-5/h6-9H,10H2,1-5H3
InChIKeyVVDKWONVCFRBIS-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.08
Rot. Bonds5

About [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765097) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765097
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C19H21NO3S/c1-11-9-16(14(4)13(3)12(11)2)17(21)10-23-19(22)15-7-6-8-20-18(15)24-5/h6-9H,10H2,1-5H3
InChIKeyVVDKWONVCFRBIS-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] pyridine-2-carboxylate
CID 7776240
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765561
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764978
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] pyridine-4-carboxylate
CID 7783733
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529619
[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3382488
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765438
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572755
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765128
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9344004
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764900
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2,6-dichlorobenzoate
CID 18268152

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8765097) is [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)c1cc(C)c(C)c(C)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is VVDKWONVCFRBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-11-9-16(14(4)13(3)12(11)2)17(21)10-23-19(22)15-7-6-8-20-18(15)24-5/h6-9H,10H2,1-5H3.
What are the key properties of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).