(E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide

C26H21N3O2S — CID 54590948

About (E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 54590948) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is (E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 54590948
• Molecular Formula: C26H21N3O2S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.14
• IUPAC Name: (E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide
• SMILES: N#CCCNC(=O)/C(=C/c1cccs1)c1ccc(OCc2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C26H21N3O2S/c27-14-4-15-28-26(30)24(17-23-6-3-16-32-23)19-9-12-22(13-10-19)31-18-21-11-8-20-5-1-2-7-25(20)29-21/h1-3,5-13,16-17H,4,15,18H2,(H,28,30)/b24-17+
• InChIKey: HXCYGGZBETYMFI-JJIBRWJFSA-N
• XLogP: 5.45
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide (CID 54590948) is (E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for (E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for (E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide is N#CCCNC(=O)/C(=C/c1cccs1)c1ccc(OCc2ccc3ccccc3n2)cc1.

What is the InChIKey of (E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide?

The InChIKey is HXCYGGZBETYMFI-JJIBRWJFSA-N. The full InChI is InChI=1S/C26H21N3O2S/c27-14-4-15-28-26(30)24(17-23-6-3-16-32-23)19-9-12-22(13-10-19)31-18-21-11-8-20-5-1-2-7-25(20)29-21/h1-3,5-13,16-17H,4,15,18H2,(H,28,30)/b24-17+.

What are the key properties of (E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide?

(E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 439.54 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 54590948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).