[2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate

C14H10O3S2 — CID 131752377

IUPAC[2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate
SMILESCC(=O)OCC(=O)C#Cc1ccc(-c2cccs2)s1
InChIInChI=1S/C14H10O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8H,9H2,1H3
InChIKeyDTTMMEKKOHDZHY-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.96
Rot. Bonds3

About [2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate

[2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate (PubChem CID 131752377) has the molecular formula C14H10O3S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is [2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate.

Molecular Properties

Compound Name[2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate
PubChem CID131752377
Molecular FormulaC14H10O3S2
Molecular Weight290.37 g/mol
Exact Mass290.01
IUPAC Name[2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate
SMILESCC(=O)OCC(=O)C#Cc1ccc(-c2cccs2)s1
InChIInChI=1S/C14H10O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8H,9H2,1H3
InChIKeyDTTMMEKKOHDZHY-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate?
The IUPAC name of [2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate (CID 131752377) is [2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate.
What is the SMILES notation for [2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate?
The canonical SMILES for [2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate is CC(=O)OCC(=O)C#Cc1ccc(-c2cccs2)s1.
What is the InChIKey of [2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate?
The InChIKey is DTTMMEKKOHDZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8H,9H2,1H3.
What are the key properties of [2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate?
[2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate has a molecular weight of 290.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate is sourced from PubChem (CID 131752377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).