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

C19H20N4O2S — CID 2086263

IUPAC2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)N1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C19H20N4O2S/c1-13(24)23-9-7-22(8-10-23)11-16-20-18(25)17-15(12-26-19(17)21-16)14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,20,21,25)
InChIKeyPKUVOXCLMASODX-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.32
Rot. Bonds3

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

2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2086263) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2086263
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)N1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C19H20N4O2S/c1-13(24)23-9-7-22(8-10-23)11-16-20-18(25)17-15(12-26-19(17)21-16)14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,20,21,25)
InChIKeyPKUVOXCLMASODX-UHFFFAOYSA-N
XLogP2.32
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2086263) is 2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CC(=O)N1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PKUVOXCLMASODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13(24)23-9-7-22(8-10-23)11-16-20-18(25)17-15(12-26-19(17)21-16)14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,20,21,25).
What are the key properties of 2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 368.46 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2086263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).