1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione

C15H14O3S — CID 90354454

IUPAC1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1cccs1
InChIInChI=1S/C15H14O3S/c1-18-14-6-3-2-5-11(14)12(16)8-9-13(17)15-7-4-10-19-15/h2-7,10H,8-9H2,1H3
InChIKeyJQGYVTYBGHLOKE-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.60
Rot. Bonds6

About 1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione

1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 90354454) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
PubChem CID90354454
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1cccs1
InChIInChI=1S/C15H14O3S/c1-18-14-6-3-2-5-11(14)12(16)8-9-13(17)15-7-4-10-19-15/h2-7,10H,8-9H2,1H3
InChIKeyJQGYVTYBGHLOKE-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione (CID 90354454) is 1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione is COc1ccccc1C(=O)CCC(=O)c1cccs1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is JQGYVTYBGHLOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-18-14-6-3-2-5-11(14)12(16)8-9-13(17)15-7-4-10-19-15/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione?
1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 274.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 90354454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).