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

C24H21ClFN3O5S — CID 126338885

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

methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126338885) has the molecular formula C24H21ClFN3O5S and a molecular weight of 517.97 g/mol. Its IUPAC name is methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 126338885
• Molecular Formula: C24H21ClFN3O5S
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.09
• IUPAC Name: methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(F)cc3)NC(=O)[C@@H]2C(=O)OC)cc1Cl
• InChI: InChI=1S/C24H21ClFN3O5S/c1-3-34-18-9-4-13(10-17(18)25)20-16(11-27)23(29-22(31)21(20)24(32)33-2)35-12-19(30)28-15-7-5-14(26)6-8-15/h4-10,20-21H,3,12H2,1-2H3,(H,28,30)(H,29,31)/t20-,21+/m0/s1
• InChIKey: LWDBXZLPVQSZIN-LEWJYISDSA-N
• XLogP: 3.99
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	3.99
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 (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126338885) is methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(F)cc3)NC(=O)[C@@H]2C(=O)OC)cc1Cl.

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

The InChIKey is LWDBXZLPVQSZIN-LEWJYISDSA-N. The full InChI is InChI=1S/C24H21ClFN3O5S/c1-3-34-18-9-4-13(10-17(18)25)20-16(11-27)23(29-22(31)21(20)24(32)33-2)35-12-19(30)28-15-7-5-14(26)6-8-15/h4-10,20-21H,3,12H2,1-2H3,(H,28,30)(H,29,31)/t20-,21+/m0/s1.

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

methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 517.97 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126338885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).