pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate

C11H12O3S — CID 71974764

IUPACpent-4-yn-2-yl 3-methoxythiophene-2-carboxylate
SMILESC#CCC(C)OC(=O)c1sccc1OC
InChIInChI=1S/C11H12O3S/c1-4-5-8(2)14-11(12)10-9(13-3)6-7-15-10/h1,6-8H,5H2,2-3H3
InChIKeyTYSUCBRYINCLTB-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.33
Rot. Bonds4

About pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate

pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate (PubChem CID 71974764) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate.

Molecular Properties

Compound Namepent-4-yn-2-yl 3-methoxythiophene-2-carboxylate
PubChem CID71974764
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namepent-4-yn-2-yl 3-methoxythiophene-2-carboxylate
SMILESC#CCC(C)OC(=O)c1sccc1OC
InChIInChI=1S/C11H12O3S/c1-4-5-8(2)14-11(12)10-9(13-3)6-7-15-10/h1,6-8H,5H2,2-3H3
InChIKeyTYSUCBRYINCLTB-UHFFFAOYSA-N
XLogP2.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate?
The IUPAC name of pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate (CID 71974764) is pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate.
What is the SMILES notation for pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate?
The canonical SMILES for pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate is C#CCC(C)OC(=O)c1sccc1OC.
What is the InChIKey of pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate?
The InChIKey is TYSUCBRYINCLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-4-5-8(2)14-11(12)10-9(13-3)6-7-15-10/h1,6-8H,5H2,2-3H3.
What are the key properties of pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate?
pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate has a molecular weight of 224.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate is sourced from PubChem (CID 71974764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).