methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C25H24BrN3O5S — CID 126337064

About methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126337064) has the molecular formula C25H24BrN3O5S and a molecular weight of 558.45 g/mol. Its IUPAC name is methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 126337064
• Molecular Formula: C25H24BrN3O5S
• Molecular Weight: 558.45 g/mol
• Exact Mass: 557.06
• IUPAC Name: methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccc(C)c(C)c2)=C(C#N)[C@@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C25H24BrN3O5S/c1-13-5-7-16(9-14(13)2)28-20(30)12-35-24-17(11-27)21(22(23(31)29-24)25(32)34-4)15-6-8-19(33-3)18(26)10-15/h5-10,21-22H,12H2,1-4H3,(H,28,30)(H,29,31)/t21-,22+/m0/s1
• InChIKey: BXYZNZHWNQKYMC-FCHUYYIVSA-N
• XLogP: 4.18
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.45
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126337064) is methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccc(C)c(C)c2)=C(C#N)[C@@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is BXYZNZHWNQKYMC-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H24BrN3O5S/c1-13-5-7-16(9-14(13)2)28-20(30)12-35-24-17(11-27)21(22(23(31)29-24)25(32)34-4)15-6-8-19(33-3)18(26)10-15/h5-10,21-22H,12H2,1-4H3,(H,28,30)(H,29,31)/t21-,22+/m0/s1.

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

methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 558.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126337064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).