[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate

C41H42N2O7S — CID 58545817

About [4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate

[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate (PubChem CID 58545817) has the molecular formula C41H42N2O7S and a molecular weight of 706.86 g/mol. Its IUPAC name is [4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate.

Molecular Properties

• Compound Name: [4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
• PubChem CID: 58545817
• Molecular Formula: C41H42N2O7S
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.27
• IUPAC Name: [4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cc5ccccc5s4)c3)C(C)=O)cc2OC)cc1
• InChI: InChI=1S/C41H42N2O7S/c1-4-5-6-7-10-22-49-33-19-17-29(18-20-33)41(47)50-35-21-16-28(24-36(35)48-3)23-34(27(2)44)43-39(45)31-13-11-14-32(25-31)42-40(46)38-26-30-12-8-9-15-37(30)51-38/h8-9,11-21,24-26,34H,4-7,10,22-23H2,1-3H3,(H,42,46)(H,43,45)
• InChIKey: ODTOLIGCNYKIRJ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate?

The IUPAC name of [4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate (CID 58545817) is [4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate.

What is the SMILES notation for [4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate?

The canonical SMILES for [4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cc5ccccc5s4)c3)C(C)=O)cc2OC)cc1.

What is the InChIKey of [4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate?

The InChIKey is ODTOLIGCNYKIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2O7S/c1-4-5-6-7-10-22-49-33-19-17-29(18-20-33)41(47)50-35-21-16-28(24-36(35)48-3)23-34(27(2)44)43-39(45)31-13-11-14-32(25-31)42-40(46)38-26-30-12-8-9-15-37(30)51-38/h8-9,11-21,24-26,34H,4-7,10,22-23H2,1-3H3,(H,42,46)(H,43,45).

What are the key properties of [4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate?

[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate has a molecular weight of 706.86 g/mol, XLogP of 8.66, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate is sourced from PubChem (CID 58545817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).