N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

C25H27N5O2S2 — CID 46602105

About N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 46602105) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
• PubChem CID: 46602105
• Molecular Formula: C25H27N5O2S2
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.16
• IUPAC Name: N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
• SMILES: Cc1cccc(N2CCN(CCNC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)CC2)c1
• InChI: InChI=1S/C25H27N5O2S2/c1-18-4-2-5-19(14-18)29-11-9-28(10-12-29)8-7-26-22(31)15-30-17-27-24-23(25(30)32)20(16-34-24)21-6-3-13-33-21/h2-6,13-14,16-17H,7-12,15H2,1H3,(H,26,31)
• InChIKey: DWHJKKNPCWKCJE-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The IUPAC name of N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 46602105) is N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.

What is the SMILES notation for N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The canonical SMILES for N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1cccc(N2CCN(CCNC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)CC2)c1.

What is the InChIKey of N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The InChIKey is DWHJKKNPCWKCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-18-4-2-5-19(14-18)29-11-9-28(10-12-29)8-7-26-22(31)15-30-17-27-24-23(25(30)32)20(16-34-24)21-6-3-13-33-21/h2-6,13-14,16-17H,7-12,15H2,1H3,(H,26,31).

What are the key properties of N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?

N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 493.66 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 46602105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).