(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide

C28H26FN2OS+ — CID 135891064

About (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide

(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide (PubChem CID 135891064) has the molecular formula C28H26FN2OS+ and a molecular weight of 457.59 g/mol. Its IUPAC name is (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide.

Molecular Properties

• Compound Name: (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide
• PubChem CID: 135891064
• Molecular Formula: C28H26FN2OS+
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.17
• IUPAC Name: (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide
• SMILES: CC(C)(C)c1cc[n+](/C(C(=S)Nc2cccc3ccccc23)=C(/O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H25FN2OS/c1-28(2,3)21-15-17-31(18-16-21)25(26(32)20-11-13-22(29)14-12-20)27(33)30-24-10-6-8-19-7-4-5-9-23(19)24/h4-18H,1-3H3,(H-,30,32,33)/p+1
• InChIKey: SEDGYIRAVTVYOD-UHFFFAOYSA-O
• XLogP: 6.89
• TPSA: 36.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide?

The IUPAC name of (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide (CID 135891064) is (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide.

What is the SMILES notation for (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide?

The canonical SMILES for (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide is CC(C)(C)c1cc[n+](/C(C(=S)Nc2cccc3ccccc23)=C(/O)c2ccc(F)cc2)cc1.

What is the InChIKey of (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide?

The InChIKey is SEDGYIRAVTVYOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25FN2OS/c1-28(2,3)21-15-17-31(18-16-21)25(26(32)20-11-13-22(29)14-12-20)27(33)30-24-10-6-8-19-7-4-5-9-23(19)24/h4-18H,1-3H3,(H-,30,32,33)/p+1.

What are the key properties of (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide?

(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide has a molecular weight of 457.59 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide is sourced from PubChem (CID 135891064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).