(4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C20H20O2S — CID 66683884

IUPAC(4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)C/C(=C\c3sccc3C)C2=O)c(C)c1
InChIInChI=1S/C20H20O2S/c1-11-7-13(3)18(14(4)8-11)19-16(21)9-15(20(19)22)10-17-12(2)5-6-23-17/h5-8,10,19H,9H2,1-4H3/b15-10+
InChIKeyQLVXJBQICJSRII-XNTDXEJSSA-N
MW324.45 g/mol
LogP4.69
Rot. Bonds2

About (4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

(4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 66683884) has the molecular formula C20H20O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is (4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID66683884
Molecular FormulaC20H20O2S
Molecular Weight324.45 g/mol
Exact Mass324.12
IUPAC Name(4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)C/C(=C\c3sccc3C)C2=O)c(C)c1
InChIInChI=1S/C20H20O2S/c1-11-7-13(3)18(14(4)8-11)19-16(21)9-15(20(19)22)10-17-12(2)5-6-23-17/h5-8,10,19H,9H2,1-4H3/b15-10+
InChIKeyQLVXJBQICJSRII-XNTDXEJSSA-N
XLogP4.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of (4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 66683884) is (4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for (4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for (4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)C/C(=C\c3sccc3C)C2=O)c(C)c1.
What is the InChIKey of (4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is QLVXJBQICJSRII-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H20O2S/c1-11-7-13(3)18(14(4)8-11)19-16(21)9-15(20(19)22)10-17-12(2)5-6-23-17/h5-8,10,19H,9H2,1-4H3/b15-10+.
What are the key properties of (4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
(4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 324.45 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-methylthiophen-2-yl)methylidene]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 66683884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).