[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate

C15H12O2S2 — CID 5315563

IUPAC[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate
SMILESC=CC#Cc1ccc(-c2ccc(COC(C)=O)s2)s1
InChIInChI=1S/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3
InChIKeySYEWLUATUDURPR-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.08
Rot. Bonds3

About [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate

[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate (PubChem CID 5315563) has the molecular formula C15H12O2S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate
PubChem CID5315563
Molecular FormulaC15H12O2S2
Molecular Weight288.39 g/mol
Exact Mass288.03
IUPAC Name[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate
SMILESC=CC#Cc1ccc(-c2ccc(COC(C)=O)s2)s1
InChIInChI=1S/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3
InChIKeySYEWLUATUDURPR-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.08
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 [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate?
The IUPAC name of [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate (CID 5315563) is [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate.
What is the SMILES notation for [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate?
The canonical SMILES for [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate is C=CC#Cc1ccc(-c2ccc(COC(C)=O)s2)s1.
What is the InChIKey of [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate?
The InChIKey is SYEWLUATUDURPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3.
What are the key properties of [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate?
[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate has a molecular weight of 288.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate is sourced from PubChem (CID 5315563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).