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

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

methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126328520) has the molecular formula C25H24BrN3O6S and a molecular weight of 574.45 g/mol. Its IUPAC name is methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126328520
Molecular Formula	C25H24BrN3O6S
Molecular Weight	574.45 g/mol
Exact Mass	573.06
IUPAC Name	methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@@H]1C(=O)NC(SCC(=O)NCc2ccc(OC)cc2)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1
InChI	InChI=1S/C25H24BrN3O6S/c1-33-16-7-4-14(5-8-16)12-28-20(30)13-36-24-17(11-27)21(22(23(31)29-24)25(32)35-3)15-6-9-19(34-2)18(26)10-15/h4-10,21-22H,12-13H2,1-3H3,(H,28,30)(H,29,31)/t21-,22+/m1/s1
InChIKey	JRGFTUHGHQSPHH-YADHBBJMSA-N
XLogP	3.25
TPSA	126.75 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.45
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126328520) is methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCC(=O)NCc2ccc(OC)cc2)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is JRGFTUHGHQSPHH-YADHBBJMSA-N. The full InChI is InChI=1S/C25H24BrN3O6S/c1-33-16-7-4-14(5-8-16)12-28-20(30)13-36-24-17(11-27)21(22(23(31)29-24)25(32)35-3)15-6-9-19(34-2)18(26)10-15/h4-10,21-22H,12-13H2,1-3H3,(H,28,30)(H,29,31)/t21-,22+/m1/s1.

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

methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 574.45 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126328520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).