ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate

C16H14O3S — CID 72974666

IUPACethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate
SMILESCCOC(=O)C(O)(C#Cc1ccccc1)c1cccs1
InChIInChI=1S/C16H14O3S/c1-2-19-15(17)16(18,14-9-6-12-20-14)11-10-13-7-4-3-5-8-13/h3-9,12,18H,2H2,1H3
InChIKeyCVHODHQAJSONNE-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.55
Rot. Bonds3

About ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate

ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate (PubChem CID 72974666) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate
PubChem CID72974666
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Nameethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate
SMILESCCOC(=O)C(O)(C#Cc1ccccc1)c1cccs1
InChIInChI=1S/C16H14O3S/c1-2-19-15(17)16(18,14-9-6-12-20-14)11-10-13-7-4-3-5-8-13/h3-9,12,18H,2H2,1H3
InChIKeyCVHODHQAJSONNE-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylpent-4-enoate
CID 102353729
ethyl 2-methoxy-2,2-dithiophen-2-ylacetate
CID 54080403
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate
CID 71319693
ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
CID 11471271
ethyl (2R)-2-hydroxy-10-phenyl-2-(trifluoromethyl)deca-3,5,7,9-tetraynoate
CID 134943720
diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate
CID 10343405
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate
CID 10061912
(2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid
CID 69325181
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate?
The IUPAC name of ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate (CID 72974666) is ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate.
What is the SMILES notation for ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate?
The canonical SMILES for ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate is CCOC(=O)C(O)(C#Cc1ccccc1)c1cccs1.
What is the InChIKey of ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate?
The InChIKey is CVHODHQAJSONNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-2-19-15(17)16(18,14-9-6-12-20-14)11-10-13-7-4-3-5-8-13/h3-9,12,18H,2H2,1H3.
What are the key properties of ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate?
ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate has a molecular weight of 286.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate is sourced from PubChem (CID 72974666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).