[2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate

C15H10O3S — CID 154710574

IUPAC[2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)C#Cc1cccs1
InChIInChI=1S/C15H10O3S/c1-11(16)18-15-7-3-2-6-13(15)14(17)9-8-12-5-4-10-19-12/h2-7,10H,1H3
InChIKeyAPQBQGMUMWYSKI-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.91
Rot. Bonds2

About [2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate

[2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate (PubChem CID 154710574) has the molecular formula C15H10O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is [2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate
PubChem CID154710574
Molecular FormulaC15H10O3S
Molecular Weight270.31 g/mol
Exact Mass270.04
IUPAC Name[2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)C#Cc1cccs1
InChIInChI=1S/C15H10O3S/c1-11(16)18-15-7-3-2-6-13(15)14(17)9-8-12-5-4-10-19-12/h2-7,10H,1H3
InChIKeyAPQBQGMUMWYSKI-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
4-thiophen-2-ylbut-3-ynyl acetate
CID 173182439
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
1-[4-(4-fluorophenyl)phenyl]-3-thiophen-2-ylprop-2-yn-1-one
CID 18175536
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
[2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate
CID 154711217
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543

Frequently Asked Questions

What is the IUPAC name of [2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate?
The IUPAC name of [2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate (CID 154710574) is [2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate.
What is the SMILES notation for [2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate?
The canonical SMILES for [2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate is CC(=O)Oc1ccccc1C(=O)C#Cc1cccs1.
What is the InChIKey of [2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate?
The InChIKey is APQBQGMUMWYSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O3S/c1-11(16)18-15-7-3-2-6-13(15)14(17)9-8-12-5-4-10-19-12/h2-7,10H,1H3.
What are the key properties of [2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate?
[2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate has a molecular weight of 270.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate is sourced from PubChem (CID 154710574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).