1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione

C35H38N2O5S — CID 22949463

About 1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione

1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 22949463) has the molecular formula C35H38N2O5S and a molecular weight of 598.77 g/mol. Its IUPAC name is 1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione
• PubChem CID: 22949463
• Molecular Formula: C35H38N2O5S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.25
• IUPAC Name: 1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione
• SMILES: COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(C)ccc23)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C35H38N2O5S/c1-24-5-11-28-29(22-25-6-12-30(31(23-25)40-2)42-20-18-37-33(38)13-14-34(37)39)35(43-32(28)21-24)26-7-9-27(10-8-26)41-19-17-36-15-3-4-16-36/h5-12,21,23H,3-4,13-20,22H2,1-2H3
• InChIKey: IDZAFNPERMLQNF-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 68.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione (CID 22949463) is 1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione is COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(C)ccc23)ccc1OCCN1C(=O)CCC1=O.

What is the InChIKey of 1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione?

The InChIKey is IDZAFNPERMLQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O5S/c1-24-5-11-28-29(22-25-6-12-30(31(23-25)40-2)42-20-18-37-33(38)13-14-34(37)39)35(43-32(28)21-24)26-7-9-27(10-8-26)41-19-17-36-15-3-4-16-36/h5-12,21,23H,3-4,13-20,22H2,1-2H3.

What are the key properties of 1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione?

1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 598.77 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 22949463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).