5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile

C12H12N2O2S — CID 18435569

IUPAC5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile
SMILESCc1cc(C#N)sc1C1=CC(C)(C)NC(=O)O1
InChIInChI=1S/C12H12N2O2S/c1-7-4-8(6-13)17-10(7)9-5-12(2,3)14-11(15)16-9/h4-5H,1-3H3,(H,14,15)
InChIKeyJNYGGPHHVWNFEQ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.79
Rot. Bonds1

About 5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile

5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile (PubChem CID 18435569) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile
PubChem CID18435569
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile
SMILESCc1cc(C#N)sc1C1=CC(C)(C)NC(=O)O1
InChIInChI=1S/C12H12N2O2S/c1-7-4-8(6-13)17-10(7)9-5-12(2,3)14-11(15)16-9/h4-5H,1-3H3,(H,14,15)
InChIKeyJNYGGPHHVWNFEQ-UHFFFAOYSA-N
XLogP2.79
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile?
The IUPAC name of 5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile (CID 18435569) is 5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile.
What is the SMILES notation for 5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile?
The canonical SMILES for 5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile is Cc1cc(C#N)sc1C1=CC(C)(C)NC(=O)O1.
What is the InChIKey of 5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile?
The InChIKey is JNYGGPHHVWNFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-4-8(6-13)17-10(7)9-5-12(2,3)14-11(15)16-9/h4-5H,1-3H3,(H,14,15).
What are the key properties of 5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile?
5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile has a molecular weight of 248.31 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-2-oxo-3H-1,3-oxazin-6-yl)-4-methylthiophene-2-carbonitrile is sourced from PubChem (CID 18435569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).