3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one

C25H22FN3O3S — CID 122445124

IUPAC3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccccc1)N1CCC(O)(Cn2cnc3c(-c4ccc(F)cc4)csc3c2=O)CC1
InChIInChI=1S/C25H22FN3O3S/c26-19-8-6-17(7-9-19)20-14-33-22-21(20)27-16-29(24(22)31)15-25(32)10-12-28(13-11-25)23(30)18-4-2-1-3-5-18/h1-9,14,16,32H,10-13,15H2
InChIKeyKWHVDXOYJKZZBC-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.93
Rot. Bonds4

About 3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one

3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 122445124) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID122445124
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccccc1)N1CCC(O)(Cn2cnc3c(-c4ccc(F)cc4)csc3c2=O)CC1
InChIInChI=1S/C25H22FN3O3S/c26-19-8-6-17(7-9-19)20-14-33-22-21(20)27-16-29(24(22)31)15-25(32)10-12-28(13-11-25)23(30)18-4-2-1-3-5-18/h1-9,14,16,32H,10-13,15H2
InChIKeyKWHVDXOYJKZZBC-UHFFFAOYSA-N
XLogP3.93
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (CID 122445124) is 3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is O=C(c1ccccc1)N1CCC(O)(Cn2cnc3c(-c4ccc(F)cc4)csc3c2=O)CC1.
What is the InChIKey of 3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KWHVDXOYJKZZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c26-19-8-6-17(7-9-19)20-14-33-22-21(20)27-16-29(24(22)31)15-25(32)10-12-28(13-11-25)23(30)18-4-2-1-3-5-18/h1-9,14,16,32H,10-13,15H2.
What are the key properties of 3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 463.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 122445124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).