methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate

C22H24N4O4S — CID 46820551

IUPACmethyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1
InChIInChI=1S/C22H24N4O4S/c1-12-4-6-14(7-5-12)18-13(2)31-22-19(18)21(29)24-16(25-22)11-26-9-8-23-20(28)15(26)10-17(27)30-3/h4-7,15H,8-11H2,1-3H3,(H,23,28)(H,24,25,29)
InChIKeyFXZBSNWCZPXUTG-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.13
Rot. Bonds5

About methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 46820551) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate
PubChem CID46820551
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Namemethyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1
InChIInChI=1S/C22H24N4O4S/c1-12-4-6-14(7-5-12)18-13(2)31-22-19(18)21(29)24-16(25-22)11-26-9-8-23-20(28)15(26)10-17(27)30-3/h4-7,15H,8-11H2,1-3H3,(H,23,28)(H,24,25,29)
InChIKeyFXZBSNWCZPXUTG-UHFFFAOYSA-N
XLogP2.13
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide
CID 167966811
2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167880708
2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167817418
6-methyl-5-(4-methylphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31338842
methyl 2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231924
ethyl 2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 1382900
methyl 2-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-oxopiperazin-2-yl]acetate
CID 47027259
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
methyl 2-[(2S)-3-oxo-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]acetate
CID 94797382
methyl 2-[(2R)-3-oxo-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-2-yl]acetate
CID 51872386
[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate
CID 16571601

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate (CID 46820551) is methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1.
What is the InChIKey of methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is FXZBSNWCZPXUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-12-4-6-14(7-5-12)18-13(2)31-22-19(18)21(29)24-16(25-22)11-26-9-8-23-20(28)15(26)10-17(27)30-3/h4-7,15H,8-11H2,1-3H3,(H,23,28)(H,24,25,29).
What are the key properties of methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 440.53 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 46820551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).