[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C22H17ClFN3O4S — CID 46681157

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46681157) has the molecular formula C22H17ClFN3O4S and a molecular weight of 473.91 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 46681157
• Molecular Formula: C22H17ClFN3O4S
• Molecular Weight: 473.91 g/mol
• Exact Mass: 473.06
• IUPAC Name: [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• SMILES: Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)N(C)Cc3c(F)cccc3Cl)c12
• InChI: InChI=1S/C22H17ClFN3O4S/c1-12-20-13(9-17(18-7-4-8-32-18)25-21(20)31-26-12)22(29)30-11-19(28)27(2)10-14-15(23)5-3-6-16(14)24/h3-9H,10-11H2,1-2H3
• InChIKey: VPWVQURQTHGRAP-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.91
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 46681157) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)N(C)Cc3c(F)cccc3Cl)c12.

What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is VPWVQURQTHGRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O4S/c1-12-20-13(9-17(18-7-4-8-32-18)25-21(20)31-26-12)22(29)30-11-19(28)27(2)10-14-15(23)5-3-6-16(14)24/h3-9H,10-11H2,1-2H3.

What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 473.91 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46681157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).