3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one

C15H11F3N2O2S — CID 94386674

IUPAC3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1C[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)10-3-1-9(2-4-10)12(21)7-20-8-19-13-11(14(20)22)5-6-23-13/h1-6,8,12,21H,7H2/t12-/m0/s1
InChIKeyQUUGAKLAHCPVDF-LBPRGKRZSA-N
MW340.33 g/mol
LogP3.21
Rot. Bonds3

About 3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one

3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 94386674) has the molecular formula C15H11F3N2O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID94386674
Molecular FormulaC15H11F3N2O2S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1C[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)10-3-1-9(2-4-10)12(21)7-20-8-19-13-11(14(20)22)5-6-23-13/h1-6,8,12,21H,7H2/t12-/m0/s1
InChIKeyQUUGAKLAHCPVDF-LBPRGKRZSA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one (CID 94386674) is 3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2ncn1C[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QUUGAKLAHCPVDF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11F3N2O2S/c16-15(17,18)10-3-1-9(2-4-10)12(21)7-20-8-19-13-11(14(20)22)5-6-23-13/h1-6,8,12,21H,7H2/t12-/m0/s1.
What are the key properties of 3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one?
3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 340.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 94386674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).