(E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide

C28H34N4O4S2 — CID 166874342

About (E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide

(E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide (PubChem CID 166874342) has the molecular formula C28H34N4O4S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is (E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide
• PubChem CID: 166874342
• Molecular Formula: C28H34N4O4S2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.20
• IUPAC Name: (E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide
• SMILES: C/C(=C(/C#N)S(=O)(=O)NC(C)CCO)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1
• InChI: InChI=1S/C28H34N4O4S2/c1-20(9-14-33)31-38(34,35)28(19-29)21(2)26-7-8-27(37-26)24-4-3-23-18-25(6-5-22(23)17-24)30-10-11-32-12-15-36-16-13-32/h3-8,17-18,20,30-31,33H,9-16H2,1-2H3/b28-21+
• InChIKey: GFXNKQGJYHXZJE-SGWCAAJKSA-N
• XLogP: 4.26
• TPSA: 114.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide?

The IUPAC name of (E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide (CID 166874342) is (E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide.

What is the SMILES notation for (E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide?

The canonical SMILES for (E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide is C/C(=C(/C#N)S(=O)(=O)NC(C)CCO)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1.

What is the InChIKey of (E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide?

The InChIKey is GFXNKQGJYHXZJE-SGWCAAJKSA-N. The full InChI is InChI=1S/C28H34N4O4S2/c1-20(9-14-33)31-38(34,35)28(19-29)21(2)26-7-8-27(37-26)24-4-3-23-18-25(6-5-22(23)17-24)30-10-11-32-12-15-36-16-13-32/h3-8,17-18,20,30-31,33H,9-16H2,1-2H3/b28-21+.

What are the key properties of (E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide?

(E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide has a molecular weight of 554.74 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 166874342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).