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

C20H22N4O3S — CID 46017900

IUPAC2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(CN4CCN(C(C)=O)CC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C20H22N4O3S/c1-13(25)24-9-7-23(8-10-24)11-17-21-19(26)18-16(12-28-20(18)22-17)14-3-5-15(27-2)6-4-14/h3-6,12H,7-11H2,1-2H3,(H,21,22,26)
InChIKeyNLBDFVPMZIEJRH-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.32
Rot. Bonds4

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

2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46017900) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46017900
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(CN4CCN(C(C)=O)CC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C20H22N4O3S/c1-13(25)24-9-7-23(8-10-24)11-17-21-19(26)18-16(12-28-20(18)22-17)14-3-5-15(27-2)6-4-14/h3-6,12H,7-11H2,1-2H3,(H,21,22,26)
InChIKeyNLBDFVPMZIEJRH-UHFFFAOYSA-N
XLogP2.32
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017897
5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31001244
ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate
CID 9023058
5-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017861
2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 167974459
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461292
2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461264
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839429
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023153
2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840071

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 46017900) is 2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3nc(CN4CCN(C(C)=O)CC4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NLBDFVPMZIEJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13(25)24-9-7-23(8-10-24)11-17-21-19(26)18-16(12-28-20(18)22-17)14-3-5-15(27-2)6-4-14/h3-6,12H,7-11H2,1-2H3,(H,21,22,26).
What are the key properties of 2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.49 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylpiperazin-1-yl)methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46017900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).