(3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one

C17H14O2S — CID 126057956

IUPAC(3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3sccc3C)C(=O)O2)cc1
InChIInChI=1S/C17H14O2S/c1-11-3-5-13(6-4-11)15-9-14(17(18)19-15)10-16-12(2)7-8-20-16/h3-10H,1-2H3/b14-10+
InChIKeyBAIBLQZIJWMHEN-GXDHUFHOSA-N
MW282.36 g/mol
LogP4.35
Rot. Bonds2

About (3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one

(3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one (PubChem CID 126057956) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is (3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one
PubChem CID126057956
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name(3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3sccc3C)C(=O)O2)cc1
InChIInChI=1S/C17H14O2S/c1-11-3-5-13(6-4-11)15-9-14(17(18)19-15)10-16-12(2)7-8-20-16/h3-10H,1-2H3/b14-10+
InChIKeyBAIBLQZIJWMHEN-GXDHUFHOSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(3Z)-5-(4-methylphenyl)-3-(pyridin-2-ylmethylidene)furan-2-one
CID 5287142
(3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2263986
(3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2263582
5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one
CID 867798
5-(4-chlorophenyl)-3-(thiophen-2-ylmethylidene)furan-2-one
CID 587313
3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 867927
(3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one
CID 96884905
3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2860642
6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one
CID 11580746
(3Z)-3-[[4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]methylidene]-5-phenylfuran-2-one
CID 11984182
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 2263953

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one?
The IUPAC name of (3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one (CID 126057956) is (3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one.
What is the SMILES notation for (3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one?
The canonical SMILES for (3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one is Cc1ccc(C2=C/C(=C\c3sccc3C)C(=O)O2)cc1.
What is the InChIKey of (3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one?
The InChIKey is BAIBLQZIJWMHEN-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H14O2S/c1-11-3-5-13(6-4-11)15-9-14(17(18)19-15)10-16-12(2)7-8-20-16/h3-10H,1-2H3/b14-10+.
What are the key properties of (3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one?
(3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one has a molecular weight of 282.36 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one is sourced from PubChem (CID 126057956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).