6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C12H14N2O2S — CID 70300049

IUPAC6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=C(O)c1nc2sc(C(C)(C)C)cc2c(=O)[nH]1
InChIInChI=1S/C12H14N2O2S/c1-6(15)9-13-10(16)7-5-8(12(2,3)4)17-11(7)14-9/h5,15H,1H2,2-4H3,(H,13,14,16)
InChIKeyLLIYACWBCILKDR-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.81
Rot. Bonds1

About 6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one

6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 70300049) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID70300049
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=C(O)c1nc2sc(C(C)(C)C)cc2c(=O)[nH]1
InChIInChI=1S/C12H14N2O2S/c1-6(15)9-13-10(16)7-5-8(12(2,3)4)17-11(7)14-9/h5,15H,1H2,2-4H3,(H,13,14,16)
InChIKeyLLIYACWBCILKDR-UHFFFAOYSA-N
XLogP2.81
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 70300049) is 6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one is C=C(O)c1nc2sc(C(C)(C)C)cc2c(=O)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LLIYACWBCILKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-6(15)9-13-10(16)7-5-8(12(2,3)4)17-11(7)14-9/h5,15H,1H2,2-4H3,(H,13,14,16).
What are the key properties of 6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 250.32 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 70300049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).