methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C24H22BrN3O4S — CID 90642966

About methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 90642966) has the molecular formula C24H22BrN3O4S and a molecular weight of 528.43 g/mol. Its IUPAC name is methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 90642966
• Molecular Formula: C24H22BrN3O4S
• Molecular Weight: 528.43 g/mol
• Exact Mass: 527.05
• IUPAC Name: methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: COC(=O)C1C(=O)NC(SCC(=O)Nc2ccc(C)cc2Br)=C(C#N)C1c1ccc(C)cc1
• InChI: InChI=1S/C24H22BrN3O4S/c1-13-4-7-15(8-5-13)20-16(11-26)23(28-22(30)21(20)24(31)32-3)33-12-19(29)27-18-9-6-14(2)10-17(18)25/h4-10,20-21H,12H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: SWHARRLTXQKYMT-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 108.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.43
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 90642966) is methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(=O)NC(SCC(=O)Nc2ccc(C)cc2Br)=C(C#N)C1c1ccc(C)cc1.

What is the InChIKey of methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is SWHARRLTXQKYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O4S/c1-13-4-7-15(8-5-13)20-16(11-26)23(28-22(30)21(20)24(31)32-3)33-12-19(29)27-18-9-6-14(2)10-17(18)25/h4-10,20-21H,12H2,1-3H3,(H,27,29)(H,28,30).

What are the key properties of methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 528.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 90642966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).