(3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one

C18H16O2S — CID 155172363

IUPAC(3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one
SMILESCc1cc(C)cc(C2=CC/C(=C/c3cccs3)C(=O)O2)c1
InChIInChI=1S/C18H16O2S/c1-12-8-13(2)10-15(9-12)17-6-5-14(18(19)20-17)11-16-4-3-7-21-16/h3-4,6-11H,5H2,1-2H3/b14-11-
InChIKeyCNCJQMGWWHKSEN-KAMYIIQDSA-N
MW296.39 g/mol
LogP4.74
Rot. Bonds2

About (3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one

(3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one (PubChem CID 155172363) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is (3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one.

Molecular Properties

Compound Name(3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one
PubChem CID155172363
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name(3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one
SMILESCc1cc(C)cc(C2=CC/C(=C/c3cccs3)C(=O)O2)c1
InChIInChI=1S/C18H16O2S/c1-12-8-13(2)10-15(9-12)17-6-5-14(18(19)20-17)11-16-4-3-7-21-16/h3-4,6-11H,5H2,1-2H3/b14-11-
InChIKeyCNCJQMGWWHKSEN-KAMYIIQDSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one?
The IUPAC name of (3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one (CID 155172363) is (3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one.
What is the SMILES notation for (3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one?
The canonical SMILES for (3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one is Cc1cc(C)cc(C2=CC/C(=C/c3cccs3)C(=O)O2)c1.
What is the InChIKey of (3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one?
The InChIKey is CNCJQMGWWHKSEN-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H16O2S/c1-12-8-13(2)10-15(9-12)17-6-5-14(18(19)20-17)11-16-4-3-7-21-16/h3-4,6-11H,5H2,1-2H3/b14-11-.
What are the key properties of (3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one?
(3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one has a molecular weight of 296.39 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one is sourced from PubChem (CID 155172363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).