2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C23H23N5O3S — CID 39073293

IUPAC2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCCc1cc2c(N3CCN(C(=O)CN4C(=O)c5ccccc5C4=O)CC3)nc(C)nc2s1
InChIInChI=1S/C23H23N5O3S/c1-3-15-12-18-20(24-14(2)25-21(18)32-15)27-10-8-26(9-11-27)19(29)13-28-22(30)16-6-4-5-7-17(16)23(28)31/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyVHKMEGQECDAXFS-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.51
Rot. Bonds4

About 2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 39073293) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID39073293
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCCc1cc2c(N3CCN(C(=O)CN4C(=O)c5ccccc5C4=O)CC3)nc(C)nc2s1
InChIInChI=1S/C23H23N5O3S/c1-3-15-12-18-20(24-14(2)25-21(18)32-15)27-10-8-26(9-11-27)19(29)13-28-22(30)16-6-4-5-7-17(16)23(28)31/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyVHKMEGQECDAXFS-UHFFFAOYSA-N
XLogP2.51
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 39073278
[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 39073313
6-ethyl-2-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine
CID 6458221
2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 35477134
2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
CID 6484478
6-ethyl-2-methyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 16627332
6-ethyl-2-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 16627269
2-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 17491715
2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 59763718
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089
2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 41116552
1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 11950156

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 39073293) is 2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is CCc1cc2c(N3CCN(C(=O)CN4C(=O)c5ccccc5C4=O)CC3)nc(C)nc2s1.
What is the InChIKey of 2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is VHKMEGQECDAXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-3-15-12-18-20(24-14(2)25-21(18)32-15)27-10-8-26(9-11-27)19(29)13-28-22(30)16-6-4-5-7-17(16)23(28)31/h4-7,12H,3,8-11,13H2,1-2H3.
What are the key properties of 2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 449.54 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 39073293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).