oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide

C33H36N2O7S — CID 22462736

About oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide

oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide (PubChem CID 22462736) has the molecular formula C33H36N2O7S and a molecular weight of 604.72 g/mol. Its IUPAC name is oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide
• PubChem CID: 22462736
• Molecular Formula: C33H36N2O7S
• Molecular Weight: 604.72 g/mol
• Exact Mass: 604.22
• IUPAC Name: oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide
• SMILES: CC(=O)NCCOc1ccc(-c2sc3ccccc3c2Cc2ccc(OCCN3CCCC3)cc2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C31H34N2O3S.C2H2O4/c1-23(34)32-16-20-35-27-14-10-25(11-15-27)31-29(28-6-2-3-7-30(28)37-31)22-24-8-12-26(13-9-24)36-21-19-33-17-4-5-18-33;3-1(4)2(5)6/h2-3,6-15H,4-5,16-22H2,1H3,(H,32,34);(H,3,4)(H,5,6)
• InChIKey: VSEAEAHEZDHSEO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.72
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide?

The IUPAC name of oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide (CID 22462736) is oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide.

What is the SMILES notation for oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide?

The canonical SMILES for oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide is CC(=O)NCCOc1ccc(-c2sc3ccccc3c2Cc2ccc(OCCN3CCCC3)cc2)cc1.O=C(O)C(=O)O.

What is the InChIKey of oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide?

The InChIKey is VSEAEAHEZDHSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3S.C2H2O4/c1-23(34)32-16-20-35-27-14-10-25(11-15-27)31-29(28-6-2-3-7-30(28)37-31)22-24-8-12-26(13-9-24)36-21-19-33-17-4-5-18-33;3-1(4)2(5)6/h2-3,6-15H,4-5,16-22H2,1H3,(H,32,34);(H,3,4)(H,5,6).

What are the key properties of oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide?

oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide has a molecular weight of 604.72 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide is sourced from PubChem (CID 22462736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).