1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione

C21H18O2S — CID 780235

IUPAC1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione
SMILESO=C(CC(CC(=O)c1ccccc1)c1cccs1)c1ccccc1
InChIInChI=1S/C21H18O2S/c22-19(16-8-3-1-4-9-16)14-18(21-12-7-13-24-21)15-20(23)17-10-5-2-6-11-17/h1-13,18H,14-15H2
InChIKeySUQWIRAGCUTYMZ-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.38
Rot. Bonds7

About 1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione

1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione (PubChem CID 780235) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione.

Molecular Properties

Compound Name1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione
PubChem CID780235
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione
SMILESO=C(CC(CC(=O)c1ccccc1)c1cccs1)c1ccccc1
InChIInChI=1S/C21H18O2S/c22-19(16-8-3-1-4-9-16)14-18(21-12-7-13-24-21)15-20(23)17-10-5-2-6-11-17/h1-13,18H,14-15H2
InChIKeySUQWIRAGCUTYMZ-UHFFFAOYSA-N
XLogP5.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione?
The IUPAC name of 1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione (CID 780235) is 1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione.
What is the SMILES notation for 1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione?
The canonical SMILES for 1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione is O=C(CC(CC(=O)c1ccccc1)c1cccs1)c1ccccc1.
What is the InChIKey of 1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione?
The InChIKey is SUQWIRAGCUTYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c22-19(16-8-3-1-4-9-16)14-18(21-12-7-13-24-21)15-20(23)17-10-5-2-6-11-17/h1-13,18H,14-15H2.
What are the key properties of 1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione?
1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione has a molecular weight of 334.44 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione is sourced from PubChem (CID 780235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).