ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C24H22FN3O4S — CID 2941032

About ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 2941032) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 2941032
• Molecular Formula: C24H22FN3O4S
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.13
• IUPAC Name: ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)C1C(=O)NC(SCC(=O)NCc2ccccc2)=C(C#N)C1c1ccccc1F
• InChI: InChI=1S/C24H22FN3O4S/c1-2-32-24(31)21-20(16-10-6-7-11-18(16)25)17(12-26)23(28-22(21)30)33-14-19(29)27-13-15-8-4-3-5-9-15/h3-11,20-21H,2,13-14H2,1H3,(H,27,29)(H,28,30)
• InChIKey: MQTQYNXPIGPKEN-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 108.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 2941032) is ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)C1C(=O)NC(SCC(=O)NCc2ccccc2)=C(C#N)C1c1ccccc1F.

What is the InChIKey of ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is MQTQYNXPIGPKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-2-32-24(31)21-20(16-10-6-7-11-18(16)25)17(12-26)23(28-22(21)30)33-14-19(29)27-13-15-8-4-3-5-9-15/h3-11,20-21H,2,13-14H2,1H3,(H,27,29)(H,28,30).

What are the key properties of ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2941032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).