[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C22H22N2O4S — CID 8836438

About [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 8836438) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
• PubChem CID: 8836438
• Molecular Formula: C22H22N2O4S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.13
• IUPAC Name: [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
• SMILES: CCc1ccc(C(=O)[C@@H](C)OC(=O)c2cccnc2SCc2cc(C)on2)cc1
• InChI: InChI=1S/C22H22N2O4S/c1-4-16-7-9-17(10-8-16)20(25)15(3)27-22(26)19-6-5-11-23-21(19)29-13-18-12-14(2)28-24-18/h5-12,15H,4,13H2,1-3H3/t15-/m1/s1
• InChIKey: LFIFJABHFGMGCD-OAHLLOKOSA-N
• XLogP: 4.66
• TPSA: 82.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

The IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 8836438) is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

What is the SMILES notation for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

The canonical SMILES for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is CCc1ccc(C(=O)[C@@H](C)OC(=O)c2cccnc2SCc2cc(C)on2)cc1.

What is the InChIKey of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

The InChIKey is LFIFJABHFGMGCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-4-16-7-9-17(10-8-16)20(25)15(3)27-22(26)19-6-5-11-23-21(19)29-13-18-12-14(2)28-24-18/h5-12,15H,4,13H2,1-3H3/t15-/m1/s1.

What are the key properties of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 8836438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).