methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126311467) has the molecular formula C22H18Br2N2O4S and a molecular weight of 566.27 g/mol. Its IUPAC name is methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126311467
Molecular Formula	C22H18Br2N2O4S
Molecular Weight	566.27 g/mol
Exact Mass	563.94
IUPAC Name	methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@H]1C(=O)NC(SCc2ccc(Br)cc2)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1
InChI	InChI=1S/C22H18Br2N2O4S/c1-29-17-8-5-13(9-16(17)24)18-15(10-25)21(26-20(27)19(18)22(28)30-2)31-11-12-3-6-14(23)7-4-12/h3-9,18-19H,11H2,1-2H3,(H,26,27)/t18-,19-/m1/s1
InChIKey	VFHQRCJUVLYWBO-RTBURBONSA-N
XLogP	4.89
TPSA	88.42 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.27
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126311467) is methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@H]1C(=O)NC(SCc2ccc(Br)cc2)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is VFHQRCJUVLYWBO-RTBURBONSA-N. The full InChI is InChI=1S/C22H18Br2N2O4S/c1-29-17-8-5-13(9-16(17)24)18-15(10-25)21(26-20(27)19(18)22(28)30-2)31-11-12-3-6-14(23)7-4-12/h3-9,18-19H,11H2,1-2H3,(H,26,27)/t18-,19-/m1/s1.

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

methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 566.27 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126311467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).