ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate

C33H38ClN3O6S — CID 68749270

About ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate

ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate (PubChem CID 68749270) has the molecular formula C33H38ClN3O6S and a molecular weight of 640.20 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate
• PubChem CID: 68749270
• Molecular Formula: C33H38ClN3O6S
• Molecular Weight: 640.20 g/mol
• Exact Mass: 639.22
• IUPAC Name: ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate
• SMILES: CCOC(=O)CN(CCc1ccc(Cl)cc1)C(=O)CC1C(=O)N(CCc2ccc(OC)cc2)CC(=O)N1CCc1cccs1
• InChI: InChI=1S/C33H38ClN3O6S/c1-3-43-32(40)23-35(17-14-24-6-10-26(34)11-7-24)30(38)21-29-33(41)36(18-15-25-8-12-27(42-2)13-9-25)22-31(39)37(29)19-16-28-5-4-20-44-28/h4-13,20,29H,3,14-19,21-23H2,1-2H3
• InChIKey: NPIOYFSSGSSLCU-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 96.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.20
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate?

The IUPAC name of ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate (CID 68749270) is ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate is CCOC(=O)CN(CCc1ccc(Cl)cc1)C(=O)CC1C(=O)N(CCc2ccc(OC)cc2)CC(=O)N1CCc1cccs1.

What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate?

The InChIKey is NPIOYFSSGSSLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O6S/c1-3-43-32(40)23-35(17-14-24-6-10-26(34)11-7-24)30(38)21-29-33(41)36(18-15-25-8-12-27(42-2)13-9-25)22-31(39)37(29)19-16-28-5-4-20-44-28/h4-13,20,29H,3,14-19,21-23H2,1-2H3.

What are the key properties of ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate?

ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate has a molecular weight of 640.20 g/mol, XLogP of 4.26, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 68749270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).