(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile

C27H32N4O3S2 — CID 145041328

About (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile

(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile (PubChem CID 145041328) has the molecular formula C27H32N4O3S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile
• PubChem CID: 145041328
• Molecular Formula: C27H32N4O3S2
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.19
• IUPAC Name: (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile
• SMILES: C/C(=C(/C#N)SNCC(O)CO)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1
• InChI: InChI=1S/C27H32N4O3S2/c1-19(27(16-28)36-30-17-24(33)18-32)25-6-7-26(35-25)22-3-2-21-15-23(5-4-20(21)14-22)29-8-9-31-10-12-34-13-11-31/h2-7,14-15,24,29-30,32-33H,8-13,17-18H2,1H3/b27-19+
• InChIKey: AHGMNQKFSHWJIA-ZXVVBBHZSA-N
• XLogP: 4.16
• TPSA: 100.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile?

The IUPAC name of (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile (CID 145041328) is (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile.

What is the SMILES notation for (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile?

The canonical SMILES for (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile is C/C(=C(/C#N)SNCC(O)CO)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1.

What is the InChIKey of (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile?

The InChIKey is AHGMNQKFSHWJIA-ZXVVBBHZSA-N. The full InChI is InChI=1S/C27H32N4O3S2/c1-19(27(16-28)36-30-17-24(33)18-32)25-6-7-26(35-25)22-3-2-21-15-23(5-4-20(21)14-22)29-8-9-31-10-12-34-13-11-31/h2-7,14-15,24,29-30,32-33H,8-13,17-18H2,1H3/b27-19+.

What are the key properties of (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile?

(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile has a molecular weight of 524.71 g/mol, XLogP of 4.16, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile is sourced from PubChem (CID 145041328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).