[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C18H20N2O3S — CID 8765524

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C18H20N2O3S/c1-13-6-8-14(9-7-13)11-20(2)16(21)12-23-18(22)15-5-4-10-19-17(15)24-3/h4-10H,11-12H2,1-3H3
InChIKeyHUJYMDXUEPOWLZ-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.93
Rot. Bonds6

About [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765524) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765524
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C18H20N2O3S/c1-13-6-8-14(9-7-13)11-20(2)16(21)12-23-18(22)15-5-4-10-19-17(15)24-3/h4-10H,11-12H2,1-3H3
InChIKeyHUJYMDXUEPOWLZ-UHFFFAOYSA-N
XLogP2.93
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8765524) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)N(C)Cc1ccc(C)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is HUJYMDXUEPOWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-6-8-14(9-7-13)11-20(2)16(21)12-23-18(22)15-5-4-10-19-17(15)24-3/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).