[5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate

C18H18O3S — CID 163064140

IUPAC[5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCc1ccc(C#CC=Cc2ccco2)s1
InChIInChI=1S/C18H18O3S/c1-14(2)12-18(19)21-13-17-10-9-16(22-17)8-4-3-6-15-7-5-11-20-15/h3,5-7,9-11,14H,12-13H2,1-2H3
InChIKeyOPCASUWOGKPNAT-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.50
Rot. Bonds5

About [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate

[5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate (PubChem CID 163064140) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate
PubChem CID163064140
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name[5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCc1ccc(C#CC=Cc2ccco2)s1
InChIInChI=1S/C18H18O3S/c1-14(2)12-18(19)21-13-17-10-9-16(22-17)8-4-3-6-15-7-5-11-20-15/h3,5-7,9-11,14H,12-13H2,1-2H3
InChIKeyOPCASUWOGKPNAT-UHFFFAOYSA-N
XLogP4.50
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate?
The IUPAC name of [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate (CID 163064140) is [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OCc1ccc(C#CC=Cc2ccco2)s1.
What is the InChIKey of [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate?
The InChIKey is OPCASUWOGKPNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-14(2)12-18(19)21-13-17-10-9-16(22-17)8-4-3-6-15-7-5-11-20-15/h3,5-7,9-11,14H,12-13H2,1-2H3.
What are the key properties of [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate?
[5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate has a molecular weight of 314.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 163064140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).