3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one

C11H12N2O2S — CID 64866073

IUPAC3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCCC(=O)C(C)n1cnc2sccc2c1=O
InChIInChI=1S/C11H12N2O2S/c1-3-9(14)7(2)13-6-12-10-8(11(13)15)4-5-16-10/h4-7H,3H2,1-2H3
InChIKeyBJVPEFSEBYDMLG-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.00
Rot. Bonds3

About 3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one

3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 64866073) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one
PubChem CID64866073
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCCC(=O)C(C)n1cnc2sccc2c1=O
InChIInChI=1S/C11H12N2O2S/c1-3-9(14)7(2)13-6-12-10-8(11(13)15)4-5-16-10/h4-7H,3H2,1-2H3
InChIKeyBJVPEFSEBYDMLG-UHFFFAOYSA-N
XLogP2.00
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one (CID 64866073) is 3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one is CCC(=O)C(C)n1cnc2sccc2c1=O.
What is the InChIKey of 3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BJVPEFSEBYDMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-3-9(14)7(2)13-6-12-10-8(11(13)15)4-5-16-10/h4-7H,3H2,1-2H3.
What are the key properties of 3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one?
3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 236.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopentan-2-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 64866073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).