3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C25H34N4O2S — CID 118728530

IUPAC3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1N1CCN(CCCCCn2cnc3sc(C)c(C)c3c2=O)CC1
InChIInChI=1S/C25H34N4O2S/c1-4-31-22-11-7-6-10-21(22)28-16-14-27(15-17-28)12-8-5-9-13-29-18-26-24-23(25(29)30)19(2)20(3)32-24/h6-7,10-11,18H,4-5,8-9,12-17H2,1-3H3
InChIKeyZZBUJMUPYXVJGM-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.47
Rot. Bonds9

About 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 118728530) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID118728530
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1N1CCN(CCCCCn2cnc3sc(C)c(C)c3c2=O)CC1
InChIInChI=1S/C25H34N4O2S/c1-4-31-22-11-7-6-10-21(22)28-16-14-27(15-17-28)12-8-5-9-13-29-18-26-24-23(25(29)30)19(2)20(3)32-24/h6-7,10-11,18H,4-5,8-9,12-17H2,1-3H3
InChIKeyZZBUJMUPYXVJGM-UHFFFAOYSA-N
XLogP4.47
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 118728530) is 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCOc1ccccc1N1CCN(CCCCCn2cnc3sc(C)c(C)c3c2=O)CC1.
What is the InChIKey of 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZZBUJMUPYXVJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-4-31-22-11-7-6-10-21(22)28-16-14-27(15-17-28)12-8-5-9-13-29-18-26-24-23(25(29)30)19(2)20(3)32-24/h6-7,10-11,18H,4-5,8-9,12-17H2,1-3H3.
What are the key properties of 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 454.64 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 118728530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).