methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(2-chlorophenoxy)ethylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C24H22Cl2N2O5S — CID 126330390

About methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(2-chlorophenoxy)ethylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(2-chlorophenoxy)ethylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126330390) has the molecular formula C24H22Cl2N2O5S and a molecular weight of 521.42 g/mol. Its IUPAC name is methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(2-chlorophenoxy)ethylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(2-chlorophenoxy)ethylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 126330390
• Molecular Formula: C24H22Cl2N2O5S
• Molecular Weight: 521.42 g/mol
• Exact Mass: 520.06
• IUPAC Name: methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(2-chlorophenoxy)ethylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: CCOc1ccc([C@H]2C(C#N)=C(SCCOc3ccccc3Cl)NC(=O)[C@H]2C(=O)OC)cc1Cl
• InChI: InChI=1S/C24H22Cl2N2O5S/c1-3-32-19-9-8-14(12-17(19)26)20-15(13-27)23(28-22(29)21(20)24(30)31-2)34-11-10-33-18-7-5-4-6-16(18)25/h4-9,12,20-21H,3,10-11H2,1-2H3,(H,28,29)/t20-,21-/m0/s1
• InChIKey: SSCBFXOARJLUAZ-SFTDATJTSA-N
• XLogP: 4.94
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(2-chlorophenoxy)ethylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(2-chlorophenoxy)ethylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126330390) is methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(2-chlorophenoxy)ethylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(2-chlorophenoxy)ethylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@H]2C(C#N)=C(SCCOc3ccccc3Cl)NC(=O)[C@H]2C(=O)OC)cc1Cl.

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

The InChIKey is SSCBFXOARJLUAZ-SFTDATJTSA-N. The full InChI is InChI=1S/C24H22Cl2N2O5S/c1-3-32-19-9-8-14(12-17(19)26)20-15(13-27)23(28-22(29)21(20)24(30)31-2)34-11-10-33-18-7-5-4-6-16(18)25/h4-9,12,20-21H,3,10-11H2,1-2H3,(H,28,29)/t20-,21-/m0/s1.

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

methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(2-chlorophenoxy)ethylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 521.42 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(2-chlorophenoxy)ethylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126330390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).