2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde

C30H30N2O3S — CID 155052467

About 2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde

2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde (PubChem CID 155052467) has the molecular formula C30H30N2O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde.

Molecular Properties

• Compound Name: 2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde
• PubChem CID: 155052467
• Molecular Formula: C30H30N2O3S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.20
• IUPAC Name: 2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde
• SMILES: CCCCc1[nH]c(=O)c(Sc2ccc(-c3ccccc3C=O)cc2)c(O)c1N(CC)c1ccccc1
• InChI: InChI=1S/C30H30N2O3S/c1-3-5-15-26-27(32(4-2)23-12-7-6-8-13-23)28(34)29(30(35)31-26)36-24-18-16-21(17-19-24)25-14-10-9-11-22(25)20-33/h6-14,16-20H,3-5,15H2,1-2H3,(H2,31,34,35)
• InChIKey: SQGWMJNTAZWCIA-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde?

The IUPAC name of 2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde (CID 155052467) is 2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde.

What is the SMILES notation for 2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde?

The canonical SMILES for 2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde is CCCCc1[nH]c(=O)c(Sc2ccc(-c3ccccc3C=O)cc2)c(O)c1N(CC)c1ccccc1.

What is the InChIKey of 2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde?

The InChIKey is SQGWMJNTAZWCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3S/c1-3-5-15-26-27(32(4-2)23-12-7-6-8-13-23)28(34)29(30(35)31-26)36-24-18-16-21(17-19-24)25-14-10-9-11-22(25)20-33/h6-14,16-20H,3-5,15H2,1-2H3,(H2,31,34,35).

What are the key properties of 2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde?

2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde has a molecular weight of 498.65 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde is sourced from PubChem (CID 155052467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).