4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

C41H49N3O9S — CID 72715459

About 4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (PubChem CID 72715459) has the molecular formula C41H49N3O9S and a molecular weight of 759.92 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• PubChem CID: 72715459
• Molecular Formula: C41H49N3O9S
• Molecular Weight: 759.92 g/mol
• Exact Mass: 759.32
• IUPAC Name: 4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(OCCOCCOCCN(CCO)CCO)c4)sc4c3CCCC4)cc2)cc1
• InChI: InChI=1S/C41H49N3O9S/c45-21-18-44(19-22-46)20-23-51-24-25-52-26-27-53-34-5-3-4-32(28-34)38(47)43-40-37(35-6-1-2-7-36(35)54-40)39(48)42-33-16-12-30(13-17-33)9-8-29-10-14-31(15-11-29)41(49)50/h3-5,10-17,28,45-46H,1-2,6-9,18-27H2,(H,42,48)(H,43,47)(H,49,50)
• InChIKey: PZRVAPBNGNMZQO-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 166.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.92
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (CID 72715459) is 4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(OCCOCCOCCN(CCO)CCO)c4)sc4c3CCCC4)cc2)cc1.

What is the InChIKey of 4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The InChIKey is PZRVAPBNGNMZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O9S/c45-21-18-44(19-22-46)20-23-51-24-25-52-26-27-53-34-5-3-4-32(28-34)38(47)43-40-37(35-6-1-2-7-36(35)54-40)39(48)42-33-16-12-30(13-17-33)9-8-29-10-14-31(15-11-29)41(49)50/h3-5,10-17,28,45-46H,1-2,6-9,18-27H2,(H,42,48)(H,43,47)(H,49,50).

What are the key properties of 4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid has a molecular weight of 759.92 g/mol, XLogP of 5.31, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[[3-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 72715459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).