2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C25H24N4O2S — CID 2087770

IUPAC2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)c1ccc(N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C25H24N4O2S/c1-17(30)18-7-9-20(10-8-18)29-13-11-28(12-14-29)15-22-26-24(31)23-21(16-32-25(23)27-22)19-5-3-2-4-6-19/h2-10,16H,11-15H2,1H3,(H,26,27,31)
InChIKeyRXNBTQJIVHXCTO-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.18
Rot. Bonds5

About 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2087770) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2087770
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)c1ccc(N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C25H24N4O2S/c1-17(30)18-7-9-20(10-8-18)29-13-11-28(12-14-29)15-22-26-24(31)23-21(16-32-25(23)27-22)19-5-3-2-4-6-19/h2-10,16H,11-15H2,1H3,(H,26,27,31)
InChIKeyRXNBTQJIVHXCTO-UHFFFAOYSA-N
XLogP4.18
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2087770) is 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CC(=O)c1ccc(N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RXNBTQJIVHXCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17(30)18-7-9-20(10-8-18)29-13-11-28(12-14-29)15-22-26-24(31)23-21(16-32-25(23)27-22)19-5-3-2-4-6-19/h2-10,16H,11-15H2,1H3,(H,26,27,31).
What are the key properties of 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2087770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).