[4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate

C40H47NO6S — CID 70555781

About [4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate

[4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate (PubChem CID 70555781) has the molecular formula C40H47NO6S and a molecular weight of 669.88 g/mol. Its IUPAC name is [4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate
• PubChem CID: 70555781
• Molecular Formula: C40H47NO6S
• Molecular Weight: 669.88 g/mol
• Exact Mass: 669.31
• IUPAC Name: [4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate
• SMILES: CC1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(OC(=O)C(C)C(C)C)cc4)sc4cc(OC(=O)C(C)C(C)C)ccc34)cc2)C1
• InChI: InChI=1S/C40H47NO6S/c1-24(2)27(6)39(43)46-32-14-10-30(11-15-32)38-36(34-17-16-33(22-35(34)48-38)47-40(44)28(7)25(3)4)37(42)29-8-12-31(13-9-29)45-21-20-41-19-18-26(5)23-41/h8-17,22,24-28H,18-21,23H2,1-7H3
• InChIKey: LHJAPASRXHSGMI-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 82.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.88
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate?

The IUPAC name of [4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate (CID 70555781) is [4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate.

What is the SMILES notation for [4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate?

The canonical SMILES for [4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate is CC1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(OC(=O)C(C)C(C)C)cc4)sc4cc(OC(=O)C(C)C(C)C)ccc34)cc2)C1.

What is the InChIKey of [4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate?

The InChIKey is LHJAPASRXHSGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47NO6S/c1-24(2)27(6)39(43)46-32-14-10-30(11-15-32)38-36(34-17-16-33(22-35(34)48-38)47-40(44)28(7)25(3)4)37(42)29-8-12-31(13-9-29)45-21-20-41-19-18-26(5)23-41/h8-17,22,24-28H,18-21,23H2,1-7H3.

What are the key properties of [4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate?

[4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate has a molecular weight of 669.88 g/mol, XLogP of 8.91, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate is sourced from PubChem (CID 70555781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).