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

C16H14BrFN2O2S — CID 7536046

IUPAC2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)Oc3ccc(Br)cc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14BrFN2O2S/c1-7-9(3)23-16-13(7)15(21)19-14(20-16)8(2)22-12-5-4-10(17)6-11(12)18/h4-6,8H,1-3H3,(H,19,20,21)/t8-/m1/s1
InChIKeyWKLRSVLQCQYCHC-MRVPVSSYSA-N
MW397.27 g/mol
LogP4.64
Rot. Bonds3

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

2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7536046) has the molecular formula C16H14BrFN2O2S and a molecular weight of 397.27 g/mol. Its IUPAC name is 2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7536046
Molecular FormulaC16H14BrFN2O2S
Molecular Weight397.27 g/mol
Exact Mass395.99
IUPAC Name2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)Oc3ccc(Br)cc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14BrFN2O2S/c1-7-9(3)23-16-13(7)15(21)19-14(20-16)8(2)22-12-5-4-10(17)6-11(12)18/h4-6,8H,1-3H3,(H,19,20,21)/t8-/m1/s1
InChIKeyWKLRSVLQCQYCHC-MRVPVSSYSA-N
XLogP4.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7536046) is 2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@@H](C)Oc3ccc(Br)cc3F)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WKLRSVLQCQYCHC-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H14BrFN2O2S/c1-7-9(3)23-16-13(7)15(21)19-14(20-16)8(2)22-12-5-4-10(17)6-11(12)18/h4-6,8H,1-3H3,(H,19,20,21)/t8-/m1/s1.
What are the key properties of 2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 397.27 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-bromo-2-fluorophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7536046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).