bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid

C45H44N2O11S2 — CID 157355885

About bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid

bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid (PubChem CID 157355885) has the molecular formula C45H44N2O11S2 and a molecular weight of 852.98 g/mol. Its IUPAC name is bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid.

Molecular Properties

• Compound Name: bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
• PubChem CID: 157355885
• Molecular Formula: C45H44N2O11S2
• Molecular Weight: 852.98 g/mol
• Exact Mass: 852.24
• IUPAC Name: bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
• SMILES: O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(c1c(-c2ccc(OCCN3CCCC3)cc2)sc2ccccc12)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2ccccc12
• InChI: InChI=1S/C41H40N2O3S2.2C2H2O4/c44-39(37-33-9-1-3-11-35(33)47-40(37)29-13-17-31(18-14-29)45-27-25-42-21-5-6-22-42)38-34-10-2-4-12-36(34)48-41(38)30-15-19-32(20-16-30)46-28-26-43-23-7-8-24-43;2*3-1(4)2(5)6/h1-4,9-20H,5-8,21-28H2;2*(H,3,4)(H,5,6)
• InChIKey: BIBPUBBXQMKSJP-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 191.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.98
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid?

The IUPAC name of bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid (CID 157355885) is bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid.

What is the SMILES notation for bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid?

The canonical SMILES for bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid is O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(c1c(-c2ccc(OCCN3CCCC3)cc2)sc2ccccc12)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2ccccc12.

What is the InChIKey of bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid?

The InChIKey is BIBPUBBXQMKSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N2O3S2.2C2H2O4/c44-39(37-33-9-1-3-11-35(33)47-40(37)29-13-17-31(18-14-29)45-27-25-42-21-5-6-22-42)38-34-10-2-4-12-36(34)48-41(38)30-15-19-32(20-16-30)46-28-26-43-23-7-8-24-43;2*3-1(4)2(5)6/h1-4,9-20H,5-8,21-28H2;2*(H,3,4)(H,5,6).

What are the key properties of bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid?

bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid has a molecular weight of 852.98 g/mol, XLogP of 7.94, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid is sourced from PubChem (CID 157355885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).