methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C25H19BrN2O3S — CID 126322670

About methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126322670) has the molecular formula C25H19BrN2O3S and a molecular weight of 507.41 g/mol. Its IUPAC name is methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 126322670
• Molecular Formula: C25H19BrN2O3S
• Molecular Weight: 507.41 g/mol
• Exact Mass: 506.03
• IUPAC Name: methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: COC(=O)[C@H]1C(=O)NC(SCc2ccc3ccccc3c2)=C(C#N)[C@H]1c1cccc(Br)c1
• InChI: InChI=1S/C25H19BrN2O3S/c1-31-25(30)22-21(18-7-4-8-19(26)12-18)20(13-27)24(28-23(22)29)32-14-15-9-10-16-5-2-3-6-17(16)11-15/h2-12,21-22H,14H2,1H3,(H,28,29)/t21-,22-/m1/s1
• InChIKey: YSFWOPHGMKWEIC-FGZHOGPDSA-N
• XLogP: 5.27
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.41
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126322670) is methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@H]1C(=O)NC(SCc2ccc3ccccc3c2)=C(C#N)[C@H]1c1cccc(Br)c1.

What is the InChIKey of methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is YSFWOPHGMKWEIC-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H19BrN2O3S/c1-31-25(30)22-21(18-7-4-8-19(26)12-18)20(13-27)24(28-23(22)29)32-14-15-9-10-16-5-2-3-6-17(16)11-15/h2-12,21-22H,14H2,1H3,(H,28,29)/t21-,22-/m1/s1.

What are the key properties of methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 507.41 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126322670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).