2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

C23H31N3O3S — CID 8833724

About 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 8833724) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
• PubChem CID: 8833724
• Molecular Formula: C23H31N3O3S
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.21
• IUPAC Name: 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
• SMILES: COc1ccc(OC)c([C@H]2CCCN2CC(=O)N2CCN(Cc3cccs3)CC2)c1
• InChI: InChI=1S/C23H31N3O3S/c1-28-18-7-8-22(29-2)20(15-18)21-6-3-9-26(21)17-23(27)25-12-10-24(11-13-25)16-19-5-4-14-30-19/h4-5,7-8,14-15,21H,3,6,9-13,16-17H2,1-2H3/t21-/m1/s1
• InChIKey: JHVOLXAXLOMROU-OAQYLSRUSA-N
• XLogP: 3.25
• TPSA: 45.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (CID 8833724) is 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is COc1ccc(OC)c([C@H]2CCCN2CC(=O)N2CCN(Cc3cccs3)CC2)c1.

What is the InChIKey of 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?

The InChIKey is JHVOLXAXLOMROU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-28-18-7-8-22(29-2)20(15-18)21-6-3-9-26(21)17-23(27)25-12-10-24(11-13-25)16-19-5-4-14-30-19/h4-5,7-8,14-15,21H,3,6,9-13,16-17H2,1-2H3/t21-/m1/s1.

What are the key properties of 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?

2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 429.59 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 8833724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).