2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

C23H27N3O3S — CID 7561335

About 2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 7561335) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
• PubChem CID: 7561335
• Molecular Formula: C23H27N3O3S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.18
• IUPAC Name: 2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
• SMILES: Cc1ccc(OCCOC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
• InChI: InChI=1S/C23H27N3O3S/c1-15-4-6-19(7-5-15)28-12-13-29-23(27)18-8-10-26(11-9-18)21-20-16(2)17(3)30-22(20)25-14-24-21/h4-7,14,18H,8-13H2,1-3H3
• InChIKey: HSXFBZPKOWOJBG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?

The IUPAC name of 2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (CID 7561335) is 2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.

What is the SMILES notation for 2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?

The canonical SMILES for 2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is Cc1ccc(OCCOC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1.

What is the InChIKey of 2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?

The InChIKey is HSXFBZPKOWOJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15-4-6-19(7-5-15)28-12-13-29-23(27)18-8-10-26(11-9-18)21-20-16(2)17(3)30-22(20)25-14-24-21/h4-7,14,18H,8-13H2,1-3H3.

What are the key properties of 2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?

2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 7561335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).