6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one

C12H14N2O2S — CID 733712

IUPAC6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n([C@H](C)C(C)=O)cnc2s1
InChIInChI=1S/C12H14N2O2S/c1-4-9-5-10-11(17-9)13-6-14(12(10)16)7(2)8(3)15/h5-7H,4H2,1-3H3/t7-/m1/s1
InChIKeyIEDDKBVSJUQJRU-SSDOTTSWSA-N
MW250.32 g/mol
LogP2.17
Rot. Bonds3

About 6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one

6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 733712) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one
PubChem CID733712
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n([C@H](C)C(C)=O)cnc2s1
InChIInChI=1S/C12H14N2O2S/c1-4-9-5-10-11(17-9)13-6-14(12(10)16)7(2)8(3)15/h5-7H,4H2,1-3H3/t7-/m1/s1
InChIKeyIEDDKBVSJUQJRU-SSDOTTSWSA-N
XLogP2.17
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one (CID 733712) is 6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n([C@H](C)C(C)=O)cnc2s1.
What is the InChIKey of 6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IEDDKBVSJUQJRU-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-4-9-5-10-11(17-9)13-6-14(12(10)16)7(2)8(3)15/h5-7H,4H2,1-3H3/t7-/m1/s1.
What are the key properties of 6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 250.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 733712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).