(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide

C29H31N3O7S — CID 122683857

About (E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide

(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide (PubChem CID 122683857) has the molecular formula C29H31N3O7S and a molecular weight of 565.65 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
• PubChem CID: 122683857
• Molecular Formula: C29H31N3O7S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.19
• IUPAC Name: (E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
• SMILES: C/C(=C(/C#N)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1
• InChI: InChI=1S/C29H31N3O7S/c1-16(21(14-30)28(36)31-25-27(35)26(34)22(15-33)39-29(25)37)23-6-7-24(40-23)19-3-2-18-13-20(5-4-17(18)12-19)32-8-10-38-11-9-32/h2-7,12-13,22,25-27,29,33-35,37H,8-11,15H2,1H3,(H,31,36)/b21-16+/t22-,25-,26-,27-,29?/m1/s1
• InChIKey: XTBVFPXSHAXZHG-CSBTZLFHSA-N
• XLogP: 1.62
• TPSA: 155.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide?

The IUPAC name of (E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide (CID 122683857) is (E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide is C/C(=C(/C#N)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1.

What is the InChIKey of (E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide?

The InChIKey is XTBVFPXSHAXZHG-CSBTZLFHSA-N. The full InChI is InChI=1S/C29H31N3O7S/c1-16(21(14-30)28(36)31-25-27(35)26(34)22(15-33)39-29(25)37)23-6-7-24(40-23)19-3-2-18-13-20(5-4-17(18)12-19)32-8-10-38-11-9-32/h2-7,12-13,22,25-27,29,33-35,37H,8-11,15H2,1H3,(H,31,36)/b21-16+/t22-,25-,26-,27-,29?/m1/s1.

What are the key properties of (E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide?

(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide has a molecular weight of 565.65 g/mol, XLogP of 1.62, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide is sourced from PubChem (CID 122683857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).