(E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide

C29H28N2O5S — CID 146512832

About (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide

(E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide (PubChem CID 146512832) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
• PubChem CID: 146512832
• Molecular Formula: C29H28N2O5S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.17
• IUPAC Name: (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
• SMILES: CN(C)C(=O)/C=C/CNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
• InChI: InChI=1S/C29H28N2O5S/c1-31(2)26(34)4-3-15-30-16-17-36-23-12-7-19(8-13-23)28(35)27-24-14-11-22(33)18-25(24)37-29(27)20-5-9-21(32)10-6-20/h3-14,18,30,32-33H,15-17H2,1-2H3/b4-3+
• InChIKey: FCHIVGDAONDOGH-ONEGZZNKSA-N
• XLogP: 4.82
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide?

The IUPAC name of (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide (CID 146512832) is (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide.

What is the SMILES notation for (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide?

The canonical SMILES for (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide is CN(C)C(=O)/C=C/CNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.

What is the InChIKey of (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide?

The InChIKey is FCHIVGDAONDOGH-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-31(2)26(34)4-3-15-30-16-17-36-23-12-7-19(8-13-23)28(35)27-24-14-11-22(33)18-25(24)37-29(27)20-5-9-21(32)10-6-20/h3-14,18,30,32-33H,15-17H2,1-2H3/b4-3+.

What are the key properties of (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide?

(E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide has a molecular weight of 516.62 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 146512832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).