2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate

C26H26ClN3O4S — CID 28698789

About 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate

2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28698789) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 28698789
• Molecular Formula: C26H26ClN3O4S
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.13
• IUPAC Name: 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
• SMILES: COCCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2C)=C(C#N)[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C26H26ClN3O4S/c1-16-8-4-7-11-21(16)30-22(31)15-35-25-19(14-28)24(18-9-5-6-10-20(18)27)23(17(2)29-25)26(32)34-13-12-33-3/h4-11,24,29H,12-13,15H2,1-3H3,(H,30,31)/t24-/m0/s1
• InChIKey: UDQRWMRKOSCNBL-DEOSSOPVSA-N
• XLogP: 4.91
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (CID 28698789) is 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is COCCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2C)=C(C#N)[C@@H]1c1ccccc1Cl.

What is the InChIKey of 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is UDQRWMRKOSCNBL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-16-8-4-7-11-21(16)30-22(31)15-35-25-19(14-28)24(18-9-5-6-10-20(18)27)23(17(2)29-25)26(32)34-13-12-33-3/h4-11,24,29H,12-13,15H2,1-3H3,(H,30,31)/t24-/m0/s1.

What are the key properties of 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?

2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 512.03 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28698789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).