5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C25H26FN3O3S — CID 46018208

IUPAC5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCN(Cc1nc2scc(-c3ccccc3F)c2c(=O)[nH]1)CC(O)Cc1ccccc1
InChIInChI=1S/C25H26FN3O3S/c1-32-12-11-29(14-18(30)13-17-7-3-2-4-8-17)15-22-27-24(31)23-20(16-33-25(23)28-22)19-9-5-6-10-21(19)26/h2-10,16,18,30H,11-15H2,1H3,(H,27,28,31)
InChIKeyLUKXPWDUPQNCGZ-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.84
Rot. Bonds10

About 5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018208) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46018208
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCN(Cc1nc2scc(-c3ccccc3F)c2c(=O)[nH]1)CC(O)Cc1ccccc1
InChIInChI=1S/C25H26FN3O3S/c1-32-12-11-29(14-18(30)13-17-7-3-2-4-8-17)15-22-27-24(31)23-20(16-33-25(23)28-22)19-9-5-6-10-21(19)26/h2-10,16,18,30H,11-15H2,1H3,(H,27,28,31)
InChIKeyLUKXPWDUPQNCGZ-UHFFFAOYSA-N
XLogP3.84
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018208) is 5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COCCN(Cc1nc2scc(-c3ccccc3F)c2c(=O)[nH]1)CC(O)Cc1ccccc1.
What is the InChIKey of 5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LUKXPWDUPQNCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-32-12-11-29(14-18(30)13-17-7-3-2-4-8-17)15-22-27-24(31)23-20(16-33-25(23)28-22)19-9-5-6-10-21(19)26/h2-10,16,18,30H,11-15H2,1H3,(H,27,28,31).
What are the key properties of 5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 467.57 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).