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

C30H30N2O6S — CID 164612122

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

(E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N-(2-methoxyethyl)but-2-enamide (PubChem CID 164612122) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N-(2-methoxyethyl)but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N-(2-methoxyethyl)but-2-enamide
• PubChem CID: 164612122
• Molecular Formula: C30H30N2O6S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.18
• IUPAC Name: (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N-(2-methoxyethyl)but-2-enamide
• SMILES: COCCNC(=O)/C=C/CNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
• InChI: InChI=1S/C30H30N2O6S/c1-37-17-16-32-27(35)3-2-14-31-15-18-38-24-11-6-20(7-12-24)29(36)28-25-13-10-23(34)19-26(25)39-30(28)21-4-8-22(33)9-5-21/h2-13,19,31,33-34H,14-18H2,1H3,(H,32,35)/b3-2+
• InChIKey: FDEWZLPPJGQZIE-NSCUHMNNSA-N
• XLogP: 4.50
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(2-methoxyethyl)but-2-enamide?

The IUPAC name of (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N-(2-methoxyethyl)but-2-enamide (CID 164612122) is (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N-(2-methoxyethyl)but-2-enamide.

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

The canonical SMILES for (E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N-(2-methoxyethyl)but-2-enamide is COCCNC(=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-(2-methoxyethyl)but-2-enamide?

The InChIKey is FDEWZLPPJGQZIE-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-37-17-16-32-27(35)3-2-14-31-15-18-38-24-11-6-20(7-12-24)29(36)28-25-13-10-23(34)19-26(25)39-30(28)21-4-8-22(33)9-5-21/h2-13,19,31,33-34H,14-18H2,1H3,(H,32,35)/b3-2+.

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

(E)-4-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethylamino]-N-(2-methoxyethyl)but-2-enamide has a molecular weight of 546.65 g/mol, XLogP of 4.50, 13 rotatable bonds, 4 hydrogen bond donors, and 8 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-(2-methoxyethyl)but-2-enamide is sourced from PubChem (CID 164612122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).