ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

C22H22N4O5S2 — CID 3242086

About ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 3242086) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 3242086
• Molecular Formula: C22H22N4O5S2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.10
• IUPAC Name: ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)C1C(=O)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccccc1OCC
• InChI: InChI=1S/C22H22N4O5S2/c1-3-30-15-8-6-5-7-13(15)17-14(11-23)20(26-19(28)18(17)21(29)31-4-2)33-12-16(27)25-22-24-9-10-32-22/h5-10,17-18H,3-4,12H2,1-2H3,(H,26,28)(H,24,25,27)
• InChIKey: JITGLFMBEDAXOO-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 130.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 3242086) is ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)C1C(=O)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccccc1OCC.

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

The InChIKey is JITGLFMBEDAXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-3-30-15-8-6-5-7-13(15)17-14(11-23)20(26-19(28)18(17)21(29)31-4-2)33-12-16(27)25-22-24-9-10-32-22/h5-10,17-18H,3-4,12H2,1-2H3,(H,26,28)(H,24,25,27).

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

ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 486.58 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3242086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).