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

C27H28ClN3O4S — CID 28698953

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

2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28698953) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 28698953
• Molecular Formula: C27H28ClN3O4S
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.15
• IUPAC Name: 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: COCCOC(=O)C1=C(C)NC(SCC(=O)Nc2c(C)cccc2C)=C(C#N)[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C27H28ClN3O4S/c1-16-8-7-9-17(2)25(16)31-22(32)15-36-26-20(14-29)24(19-10-5-6-11-21(19)28)23(18(3)30-26)27(33)35-13-12-34-4/h5-11,24,30H,12-13,15H2,1-4H3,(H,31,32)/t24-/m0/s1
• InChIKey: CBEOPVIBMQQQPB-DEOSSOPVSA-N
• XLogP: 5.21
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	5.21
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-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 28698953) is 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is COCCOC(=O)C1=C(C)NC(SCC(=O)Nc2c(C)cccc2C)=C(C#N)[C@@H]1c1ccccc1Cl.

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

The InChIKey is CBEOPVIBMQQQPB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c1-16-8-7-9-17(2)25(16)31-22(32)15-36-26-20(14-29)24(19-10-5-6-11-21(19)28)23(18(3)30-26)27(33)35-13-12-34-4/h5-11,24,30H,12-13,15H2,1-4H3,(H,31,32)/t24-/m0/s1.

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

2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 526.06 g/mol, XLogP of 5.21, 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-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28698953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).