(2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide

C34H24FN3O2S2 — CID 99129925

About (2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide

(2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (PubChem CID 99129925) has the molecular formula C34H24FN3O2S2 and a molecular weight of 589.72 g/mol. Its IUPAC name is (2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
• PubChem CID: 99129925
• Molecular Formula: C34H24FN3O2S2
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.13
• IUPAC Name: (2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
• SMILES: C[C@H](Sc1nc(-c2ccc(F)cc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1
• InChI: InChI=1S/C34H24FN3O2S2/c1-22(33(40)37-27-15-11-25(12-16-27)32(39)18-17-28-8-5-19-41-28)42-34-30(21-36)29(23-6-3-2-4-7-23)20-31(38-34)24-9-13-26(35)14-10-24/h2-20,22H,1H3,(H,37,40)/b18-17+/t22-/m0/s1
• InChIKey: ZHJTUGUFYYYKCE-ZJIOXEHGSA-N
• XLogP: 8.50
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

The IUPAC name of (2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (CID 99129925) is (2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide.

What is the SMILES notation for (2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

The canonical SMILES for (2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is C[C@H](Sc1nc(-c2ccc(F)cc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1.

What is the InChIKey of (2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

The InChIKey is ZHJTUGUFYYYKCE-ZJIOXEHGSA-N. The full InChI is InChI=1S/C34H24FN3O2S2/c1-22(33(40)37-27-15-11-25(12-16-27)32(39)18-17-28-8-5-19-41-28)42-34-30(21-36)29(23-6-3-2-4-7-23)20-31(38-34)24-9-13-26(35)14-10-24/h2-20,22H,1H3,(H,37,40)/b18-17+/t22-/m0/s1.

What are the key properties of (2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

(2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide has a molecular weight of 589.72 g/mol, XLogP of 8.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is sourced from PubChem (CID 99129925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).