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

C32H41N3O3S — CID 145041247

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

(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]but-2-enamide;2-methylpropane (PubChem CID 145041247) has the molecular formula C32H41N3O3S and a molecular weight of 547.77 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]but-2-enamide;2-methylpropane.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]but-2-enamide;2-methylpropane
• PubChem CID: 145041247
• Molecular Formula: C32H41N3O3S
• Molecular Weight: 547.77 g/mol
• Exact Mass: 547.29
• IUPAC Name: (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]but-2-enamide;2-methylpropane
• SMILES: C/C(=C(/C#N)C(=O)NC(C)(C)CCO)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1.CC(C)C
• InChI: InChI=1S/C28H31N3O3S.C4H10/c1-19(24(18-29)27(33)30-28(2,3)10-13-32)25-8-9-26(35-25)22-5-4-21-17-23(7-6-20(21)16-22)31-11-14-34-15-12-31;1-4(2)3/h4-9,16-17,32H,10-15H2,1-3H3,(H,30,33);4H,1-3H3/b24-19+
• InChIKey: ILIZAZLQRXNMSF-UUWMJBOLSA-N
• XLogP: 6.64
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.77
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]but-2-enamide;2-methylpropane?

The IUPAC name of (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]but-2-enamide;2-methylpropane (CID 145041247) is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]but-2-enamide;2-methylpropane.

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

The canonical SMILES for (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]but-2-enamide;2-methylpropane is C/C(=C(/C#N)C(=O)NC(C)(C)CCO)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1.CC(C)C.

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

The InChIKey is ILIZAZLQRXNMSF-UUWMJBOLSA-N. The full InChI is InChI=1S/C28H31N3O3S.C4H10/c1-19(24(18-29)27(33)30-28(2,3)10-13-32)25-8-9-26(35-25)22-5-4-21-17-23(7-6-20(21)16-22)31-11-14-34-15-12-31;1-4(2)3/h4-9,16-17,32H,10-15H2,1-3H3,(H,30,33);4H,1-3H3/b24-19+;.

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

(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]but-2-enamide;2-methylpropane has a molecular weight of 547.77 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]but-2-enamide;2-methylpropane is sourced from PubChem (CID 145041247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).