Prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate

C₁₃H₁₁NO₃S — CID 75416781

About Prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate

Prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate (PubChem CID 75416781) has the molecular formula C₁₃H₁₁NO₃S and a molecular weight of 261.30 g/mol. Its IUPAC name is prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate.

Molecular Properties

• Compound Name: Prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate
• PubChem CID: 75416781
• Molecular Formula: C₁₃H₁₁NO₃S
• Molecular Weight: 261.30 g/mol
• Exact Mass: 261.05
• IUPAC Name: prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate
• SMILES: C#CCOC(=O)Cc1nc(-c2cccs2)oc1C
• InChI: InChI=1S/C13H11NO3S/c1-3-6-16-12(15)8-10-9(2)17-13(14-10)11-5-4-7-18-11/h1,4-5,7H,6,8H2,2H3
• InChIKey: GNQXFQJTVXPPDQ-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 52.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.30
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate?

The IUPAC name of Prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate (CID 75416781) is prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate.

What is the SMILES notation for Prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate?

The canonical SMILES for Prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate is C#CCOC(=O)Cc1nc(-c2cccs2)oc1C.

What is the InChIKey of Prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate?

The InChIKey is GNQXFQJTVXPPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-3-6-16-12(15)8-10-9(2)17-13(14-10)11-5-4-7-18-11/h1,4-5,7H,6,8H2,2H3.

What are the key properties of Prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate?

Prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate has a molecular weight of 261.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate is sourced from PubChem (CID 75416781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 75416781 — identifiers, structure, computed properties (public domain)

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