2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H15FN2O2S — CID 7534707

IUPAC2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@H](C)Oc3ccccc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C16H15FN2O2S/c1-8-10(3)22-16-13(8)15(20)18-14(19-16)9(2)21-12-7-5-4-6-11(12)17/h4-7,9H,1-3H3,(H,18,19,20)/t9-/m0/s1
InChIKeyGUBQSHDTBOHMHG-VIFPVBQESA-N
MW318.37 g/mol
LogP3.88
Rot. Bonds3

About 2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7534707) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7534707
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@H](C)Oc3ccccc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C16H15FN2O2S/c1-8-10(3)22-16-13(8)15(20)18-14(19-16)9(2)21-12-7-5-4-6-11(12)17/h4-7,9H,1-3H3,(H,18,19,20)/t9-/m0/s1
InChIKeyGUBQSHDTBOHMHG-VIFPVBQESA-N
XLogP3.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7534707) is 2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@H](C)Oc3ccccc3F)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GUBQSHDTBOHMHG-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-8-10(3)22-16-13(8)15(20)18-14(19-16)9(2)21-12-7-5-4-6-11(12)17/h4-7,9H,1-3H3,(H,18,19,20)/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 318.37 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7534707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).