(3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one

C17H14O4S — CID 6509321

IUPAC(3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one
SMILESCOc1ccc(C2=C/C(=C\c3cccs3)C(=O)O2)c(OC)c1
InChIInChI=1S/C17H14O4S/c1-19-12-5-6-14(15(10-12)20-2)16-9-11(17(18)21-16)8-13-4-3-7-22-13/h3-10H,1-2H3/b11-8+
InChIKeyQRKCSWHXGCLPAT-DHZHZOJOSA-N
MW314.36 g/mol
LogP3.75
Rot. Bonds4

About (3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one

(3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one (PubChem CID 6509321) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is (3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one.

Molecular Properties

Compound Name(3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one
PubChem CID6509321
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name(3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one
SMILESCOc1ccc(C2=C/C(=C\c3cccs3)C(=O)O2)c(OC)c1
InChIInChI=1S/C17H14O4S/c1-19-12-5-6-14(15(10-12)20-2)16-9-11(17(18)21-16)8-13-4-3-7-22-13/h3-10H,1-2H3/b11-8+
InChIKeyQRKCSWHXGCLPAT-DHZHZOJOSA-N
XLogP3.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one
CID 867776
(3E)-5-(2,4-dimethoxyphenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 1109958
(3Z)-3-[(3-bromophenyl)methylidene]-5-(2,4-dimethoxyphenyl)furan-2-one
CID 28564924
(3E)-5-(2,4-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 92911971
5-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylidene)furan-2-one
CID 782127
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-5-(2,4-dimethylphenyl)furan-2-one
CID 20831433
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 754604
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
CID 126059452
(3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one
CID 6313006
5-(4-chlorophenyl)-3-(thiophen-2-ylmethylidene)furan-2-one
CID 587313
(3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one
CID 2256976
(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-5-naphthalen-1-ylfuran-2-one
CID 1355944

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one?
The IUPAC name of (3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one (CID 6509321) is (3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one.
What is the SMILES notation for (3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one?
The canonical SMILES for (3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one is COc1ccc(C2=C/C(=C\c3cccs3)C(=O)O2)c(OC)c1.
What is the InChIKey of (3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one?
The InChIKey is QRKCSWHXGCLPAT-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H14O4S/c1-19-12-5-6-14(15(10-12)20-2)16-9-11(17(18)21-16)8-13-4-3-7-22-13/h3-10H,1-2H3/b11-8+.
What are the key properties of (3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one?
(3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one has a molecular weight of 314.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one is sourced from PubChem (CID 6509321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).