(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide

C30H36N4O3S — CID 145041326

About (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide

(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide (PubChem CID 145041326) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide
• PubChem CID: 145041326
• Molecular Formula: C30H36N4O3S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.25
• IUPAC Name: (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide
• SMILES: C/C(=C(/C#N)C(=O)NC(C)(C)CCO)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1
• InChI: InChI=1S/C30H36N4O3S/c1-21(26(20-31)29(36)33-30(2,3)10-15-35)27-8-9-28(38-27)24-5-4-23-19-25(7-6-22(23)18-24)32-11-12-34-13-16-37-17-14-34/h4-9,18-19,32,35H,10-17H2,1-3H3,(H,33,36)/b26-21+
• InChIKey: FNBQEVBVHOPAIS-YYADALCUSA-N
• XLogP: 4.89
• TPSA: 97.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide?

The IUPAC name of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide (CID 145041326) is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide is C/C(=C(/C#N)C(=O)NC(C)(C)CCO)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1.

What is the InChIKey of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide?

The InChIKey is FNBQEVBVHOPAIS-YYADALCUSA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-21(26(20-31)29(36)33-30(2,3)10-15-35)27-8-9-28(38-27)24-5-4-23-19-25(7-6-22(23)18-24)32-11-12-34-13-16-37-17-14-34/h4-9,18-19,32,35H,10-17H2,1-3H3,(H,33,36)/b26-21+.

What are the key properties of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide?

(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide has a molecular weight of 532.71 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enamide is sourced from PubChem (CID 145041326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).