oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one

C36H38N2O8S — CID 22949460

About oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one

oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one (PubChem CID 22949460) has the molecular formula C36H38N2O8S and a molecular weight of 658.77 g/mol. Its IUPAC name is oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one
• PubChem CID: 22949460
• Molecular Formula: C36H38N2O8S
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.23
• IUPAC Name: oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one
• SMILES: C[C@H](COc1ccc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1)N1CCCC1=O.O=C(O)C(=O)O
• InChI: InChI=1S/C34H36N2O4S.C2H2O4/c1-24(36-20-6-9-31(36)37)23-40-28-14-10-25(11-15-28)33(38)32-29-7-2-3-8-30(29)41-34(32)26-12-16-27(17-13-26)39-22-21-35-18-4-5-19-35;3-1(4)2(5)6/h2-3,7-8,10-17,24H,4-6,9,18-23H2,1H3;(H,3,4)(H,5,6)/t24-;/m1./s1
• InChIKey: OJLKHBWCUBAHGH-GJFSDDNBSA-N
• XLogP: 5.82
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one?

The IUPAC name of oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one (CID 22949460) is oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one.

What is the SMILES notation for oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one?

The canonical SMILES for oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one is C[C@H](COc1ccc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1)N1CCCC1=O.O=C(O)C(=O)O.

What is the InChIKey of oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one?

The InChIKey is OJLKHBWCUBAHGH-GJFSDDNBSA-N. The full InChI is InChI=1S/C34H36N2O4S.C2H2O4/c1-24(36-20-6-9-31(36)37)23-40-28-14-10-25(11-15-28)33(38)32-29-7-2-3-8-30(29)41-34(32)26-12-16-27(17-13-26)39-22-21-35-18-4-5-19-35;3-1(4)2(5)6/h2-3,7-8,10-17,24H,4-6,9,18-23H2,1H3;(H,3,4)(H,5,6)/t24-;/m1./s1.

What are the key properties of oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one?

oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one has a molecular weight of 658.77 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 22949460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).