1-(3-nitrophenyl)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C20H15N3O5S — CID 16961278

About 1-(3-nitrophenyl)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

1-(3-nitrophenyl)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 16961278) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 1-(3-nitrophenyl)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 16961278
• Molecular Formula: C20H15N3O5S
• Molecular Weight: 409.42 g/mol
• Exact Mass: 409.07
• IUPAC Name: 1-(3-nitrophenyl)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• SMILES: Cc1noc2nc(-c3cccs3)cc(C(=O)OC(C)c3cccc([N+](=O)[O-])c3)c12
• InChI: InChI=1S/C20H15N3O5S/c1-11-18-15(10-16(17-7-4-8-29-17)21-19(18)28-22-11)20(24)27-12(2)13-5-3-6-14(9-13)23(25)26/h3-10,12H,1-2H3
• InChIKey: LAEBGCMPZKYXSA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 108.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.42
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(3-nitrophenyl)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 16961278) is 1-(3-nitrophenyl)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

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

The canonical SMILES for 1-(3-nitrophenyl)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3cccs3)cc(C(=O)OC(C)c3cccc([N+](=O)[O-])c3)c12.

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

The InChIKey is LAEBGCMPZKYXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c1-11-18-15(10-16(17-7-4-8-29-17)21-19(18)28-22-11)20(24)27-12(2)13-5-3-6-14(9-13)23(25)26/h3-10,12H,1-2H3.

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

1-(3-nitrophenyl)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-nitrophenyl)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 16961278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).