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

C25H23ClN4O6S — CID 98368090

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

2-methoxyethyl (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98368090) has the molecular formula C25H23ClN4O6S and a molecular weight of 543.00 g/mol. Its IUPAC name is 2-methoxyethyl (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98368090
• Molecular Formula: C25H23ClN4O6S
• Molecular Weight: 543.00 g/mol
• Exact Mass: 542.10
• IUPAC Name: 2-methoxyethyl (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
• SMILES: COCCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=C(C#N)[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C25H23ClN4O6S/c1-15-22(25(32)36-12-11-35-2)23(16-7-3-4-8-18(16)26)17(13-27)24(28-15)37-14-21(31)29-19-9-5-6-10-20(19)30(33)34/h3-10,23,28H,11-12,14H2,1-2H3,(H,29,31)/t23-/m1/s1
• InChIKey: ROVUIZQNOGWPEA-HSZRJFAPSA-N
• XLogP: 4.51
• TPSA: 143.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.00
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (CID 98368090) is 2-methoxyethyl (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is COCCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=C(C#N)[C@H]1c1ccccc1Cl.

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

The InChIKey is ROVUIZQNOGWPEA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23ClN4O6S/c1-15-22(25(32)36-12-11-35-2)23(16-7-3-4-8-18(16)26)17(13-27)24(28-15)37-14-21(31)29-19-9-5-6-10-20(19)30(33)34/h3-10,23,28H,11-12,14H2,1-2H3,(H,29,31)/t23-/m1/s1.

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

2-methoxyethyl (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 543.00 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98368090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).