methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C25H22BrN3O4S — CID 126328549

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

methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126328549) has the molecular formula C25H22BrN3O4S and a molecular weight of 540.44 g/mol. Its IUPAC name is methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 126328549
• Molecular Formula: C25H22BrN3O4S
• Molecular Weight: 540.44 g/mol
• Exact Mass: 539.05
• IUPAC Name: methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: COC(=O)[C@@H]1C(=O)NC(SCC(=O)N2CCc3ccccc3C2)=C(C#N)[C@H]1c1cccc(Br)c1
• InChI: InChI=1S/C25H22BrN3O4S/c1-33-25(32)22-21(16-7-4-8-18(26)11-16)19(12-27)24(28-23(22)31)34-14-20(30)29-10-9-15-5-2-3-6-17(15)13-29/h2-8,11,21-22H,9-10,13-14H2,1H3,(H,28,31)/t21-,22+/m1/s1
• InChIKey: WPJMTOIKZVXSKO-YADHBBJMSA-N
• XLogP: 3.50
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.44
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
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 (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126328549) is methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCC(=O)N2CCc3ccccc3C2)=C(C#N)[C@H]1c1cccc(Br)c1.

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

The InChIKey is WPJMTOIKZVXSKO-YADHBBJMSA-N. The full InChI is InChI=1S/C25H22BrN3O4S/c1-33-25(32)22-21(16-7-4-8-18(26)11-16)19(12-27)24(28-23(22)31)34-14-20(30)29-10-9-15-5-2-3-6-17(15)13-29/h2-8,11,21-22H,9-10,13-14H2,1H3,(H,28,31)/t21-,22+/m1/s1.

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

methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 540.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126328549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).