methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate

C11H10O3S — CID 121005930

IUPACmethyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate
SMILESC=C(C(=O)OC)C(O)C#Cc1cccs1
InChIInChI=1S/C11H10O3S/c1-8(11(13)14-2)10(12)6-5-9-4-3-7-15-9/h3-4,7,10,12H,1H2,2H3
InChIKeyVUZLROOGMPTNKO-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.19
Rot. Bonds2

About methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate

methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate (PubChem CID 121005930) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate
PubChem CID121005930
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Namemethyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate
SMILESC=C(C(=O)OC)C(O)C#Cc1cccs1
InChIInChI=1S/C11H10O3S/c1-8(11(13)14-2)10(12)6-5-9-4-3-7-15-9/h3-4,7,10,12H,1H2,2H3
InChIKeyVUZLROOGMPTNKO-UHFFFAOYSA-N
XLogP1.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate?
The IUPAC name of methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate (CID 121005930) is methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate.
What is the SMILES notation for methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate?
The canonical SMILES for methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate is C=C(C(=O)OC)C(O)C#Cc1cccs1.
What is the InChIKey of methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate?
The InChIKey is VUZLROOGMPTNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-8(11(13)14-2)10(12)6-5-9-4-3-7-15-9/h3-4,7,10,12H,1H2,2H3.
What are the key properties of methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate?
methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate has a molecular weight of 222.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate is sourced from PubChem (CID 121005930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).