1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione

C13H8Cl4O2S — CID 122413516

IUPAC1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1cc(Cl)sc1Cl)C1=C(Cl)CC(Cl)=C1
InChIInChI=1S/C13H8Cl4O2S/c14-6-3-7(9(15)4-6)10(18)1-2-11(19)8-5-12(16)20-13(8)17/h3,5H,1-2,4H2
InChIKeyINRGTFLGPYVXOI-UHFFFAOYSA-N
MW370.08 g/mol
LogP5.61
Rot. Bonds5

About 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione

1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione (PubChem CID 122413516) has the molecular formula C13H8Cl4O2S and a molecular weight of 370.08 g/mol. Its IUPAC name is 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione
PubChem CID122413516
Molecular FormulaC13H8Cl4O2S
Molecular Weight370.08 g/mol
Exact Mass367.90
IUPAC Name1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1cc(Cl)sc1Cl)C1=C(Cl)CC(Cl)=C1
InChIInChI=1S/C13H8Cl4O2S/c14-6-3-7(9(15)4-6)10(18)1-2-11(19)8-5-12(16)20-13(8)17/h3,5H,1-2,4H2
InChIKeyINRGTFLGPYVXOI-UHFFFAOYSA-N
XLogP5.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.08
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione?
The IUPAC name of 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione (CID 122413516) is 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione?
The canonical SMILES for 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione is O=C(CCC(=O)c1cc(Cl)sc1Cl)C1=C(Cl)CC(Cl)=C1.
What is the InChIKey of 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione?
The InChIKey is INRGTFLGPYVXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl4O2S/c14-6-3-7(9(15)4-6)10(18)1-2-11(19)8-5-12(16)20-13(8)17/h3,5H,1-2,4H2.
What are the key properties of 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione?
1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione has a molecular weight of 370.08 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)-4-(2,5-dichlorothiophen-3-yl)butane-1,4-dione is sourced from PubChem (CID 122413516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).