2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

C13H18N2OS — CID 165482803

IUPAC2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(CC(C)(C)C)nc2s1
InChIInChI=1S/C13H18N2OS/c1-5-8-6-9-11(16)14-10(7-13(2,3)4)15-12(9)17-8/h6H,5,7H2,1-4H3,(H,14,15,16)
InChIKeyVIPNNLDKTSCXRA-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.14
Rot. Bonds2

About 2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 165482803) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID165482803
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(CC(C)(C)C)nc2s1
InChIInChI=1S/C13H18N2OS/c1-5-8-6-9-11(16)14-10(7-13(2,3)4)15-12(9)17-8/h6H,5,7H2,1-4H3,(H,14,15,16)
InChIKeyVIPNNLDKTSCXRA-UHFFFAOYSA-N
XLogP3.14
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 165482803) is 2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)[nH]c(CC(C)(C)C)nc2s1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VIPNNLDKTSCXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-5-8-6-9-11(16)14-10(7-13(2,3)4)15-12(9)17-8/h6H,5,7H2,1-4H3,(H,14,15,16).
What are the key properties of 2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 250.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 165482803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).