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

C25H25N3O5S — CID 5238750

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

methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 5238750) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 5238750
• Molecular Formula: C25H25N3O5S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.15
• IUPAC Name: methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: CCOc1ccc(C2C(C#N)=C(SCC(=O)NCc3ccccc3)NC(=O)C2C(=O)OC)cc1
• InChI: InChI=1S/C25H25N3O5S/c1-3-33-18-11-9-17(10-12-18)21-19(13-26)24(28-23(30)22(21)25(31)32-2)34-15-20(29)27-14-16-7-5-4-6-8-16/h4-12,21-22H,3,14-15H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: UUPWDGQHMOEESI-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 5238750) is methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc(C2C(C#N)=C(SCC(=O)NCc3ccccc3)NC(=O)C2C(=O)OC)cc1.

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

The InChIKey is UUPWDGQHMOEESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-3-33-18-11-9-17(10-12-18)21-19(13-26)24(28-23(30)22(21)25(31)32-2)34-15-20(29)27-14-16-7-5-4-6-8-16/h4-12,21-22H,3,14-15H2,1-2H3,(H,27,29)(H,28,30).

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

methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 5238750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).