sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate

C12H9NaO4S — CID 20645670

IUPACsodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate
SMILESCc1cc([O-])c(C(=O)Cc2cccs2)c(=O)o1.[Na+]
InChIInChI=1S/C12H10O4S.Na/c1-7-5-9(13)11(12(15)16-7)10(14)6-8-3-2-4-17-8;/h2-5,13H,6H2,1H3;/q;+1/p-1
InChIKeyKLSPUUADOBJJNT-UHFFFAOYSA-M
MW272.26 g/mol
LogP-1.49
Rot. Bonds3

About sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate

sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate (PubChem CID 20645670) has the molecular formula C12H9NaO4S and a molecular weight of 272.26 g/mol. Its IUPAC name is sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate.

Molecular Properties

Compound Namesodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate
PubChem CID20645670
Molecular FormulaC12H9NaO4S
Molecular Weight272.26 g/mol
Exact Mass272.01
IUPAC Namesodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate
SMILESCc1cc([O-])c(C(=O)Cc2cccs2)c(=O)o1.[Na+]
InChIInChI=1S/C12H10O4S.Na/c1-7-5-9(13)11(12(15)16-7)10(14)6-8-3-2-4-17-8;/h2-5,13H,6H2,1H3;/q;+1/p-1
InChIKeyKLSPUUADOBJJNT-UHFFFAOYSA-M
XLogP-1.49
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate?
The IUPAC name of sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate (CID 20645670) is sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate.
What is the SMILES notation for sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate?
The canonical SMILES for sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate is Cc1cc([O-])c(C(=O)Cc2cccs2)c(=O)o1.[Na+].
What is the InChIKey of sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate?
The InChIKey is KLSPUUADOBJJNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O4S.Na/c1-7-5-9(13)11(12(15)16-7)10(14)6-8-3-2-4-17-8;/h2-5,13H,6H2,1H3;/q;+1/p-1.
What are the key properties of sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate?
sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate has a molecular weight of 272.26 g/mol, XLogP of -1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-methyl-2-oxo-3-(2-thiophen-2-ylacetyl)pyran-4-olate is sourced from PubChem (CID 20645670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).