2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione

C15H10O4S — CID 738082

IUPAC2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1cccs1
InChIInChI=1S/C15H10O4S/c16-13-12(9-11-7-4-8-20-11)14(17)19-15(18-13)10-5-2-1-3-6-10/h1-9,15H/b12-9-
InChIKeyFECKISSHICTLPU-XFXZXTDPSA-N
MW286.31 g/mol
LogP2.93
Rot. Bonds2

About 2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione

2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione (PubChem CID 738082) has the molecular formula C15H10O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione
PubChem CID738082
Molecular FormulaC15H10O4S
Molecular Weight286.31 g/mol
Exact Mass286.03
IUPAC Name2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1cccs1
InChIInChI=1S/C15H10O4S/c16-13-12(9-11-7-4-8-20-11)14(17)19-15(18-13)10-5-2-1-3-6-10/h1-9,15H/b12-9-
InChIKeyFECKISSHICTLPU-XFXZXTDPSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione (CID 738082) is 2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione is O=C1OC(c2ccccc2)OC(=O)C1=Cc1cccs1.
What is the InChIKey of 2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione?
The InChIKey is FECKISSHICTLPU-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H10O4S/c16-13-12(9-11-7-4-8-20-11)14(17)19-15(18-13)10-5-2-1-3-6-10/h1-9,15H/b12-9-.
What are the key properties of 2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione?
2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione has a molecular weight of 286.31 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 738082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).