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

C34H38N2O7S — CID 22462760

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

oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide (PubChem CID 22462760) has the molecular formula C34H38N2O7S and a molecular weight of 618.75 g/mol. Its IUPAC name is oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide
• PubChem CID: 22462760
• Molecular Formula: C34H38N2O7S
• Molecular Weight: 618.75 g/mol
• Exact Mass: 618.24
• IUPAC Name: oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide
• SMILES: CC(=O)NC(C)COc1ccc(-c2sc3ccccc3c2Cc2ccc(OCCN3CCCC3)cc2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C32H36N2O3S.C2H2O4/c1-23(33-24(2)35)22-37-28-15-11-26(12-16-28)32-30(29-7-3-4-8-31(29)38-32)21-25-9-13-27(14-10-25)36-20-19-34-17-5-6-18-34;3-1(4)2(5)6/h3-4,7-16,23H,5-6,17-22H2,1-2H3,(H,33,35);(H,3,4)(H,5,6)
• InChIKey: HBEJDUYNWYTRAL-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide (CID 22462760) is oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide.

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

The canonical SMILES for oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide is CC(=O)NC(C)COc1ccc(-c2sc3ccccc3c2Cc2ccc(OCCN3CCCC3)cc2)cc1.O=C(O)C(=O)O.

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

The InChIKey is HBEJDUYNWYTRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3S.C2H2O4/c1-23(33-24(2)35)22-37-28-15-11-26(12-16-28)32-30(29-7-3-4-8-31(29)38-32)21-25-9-13-27(14-10-25)36-20-19-34-17-5-6-18-34;3-1(4)2(5)6/h3-4,7-16,23H,5-6,17-22H2,1-2H3,(H,33,35);(H,3,4)(H,5,6).

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

oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide has a molecular weight of 618.75 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide is sourced from PubChem (CID 22462760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).