methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126321091) has the molecular formula C21H22BrN3O6S and a molecular weight of 524.39 g/mol. Its IUPAC name is methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126321091
Molecular Formula	C21H22BrN3O6S
Molecular Weight	524.39 g/mol
Exact Mass	523.04
IUPAC Name	methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@H]1C(=O)NC(SCC(=O)N2CCOCC2)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1
InChI	InChI=1S/C21H22BrN3O6S/c1-29-15-4-3-12(9-14(15)22)17-13(10-23)20(24-19(27)18(17)21(28)30-2)32-11-16(26)25-5-7-31-8-6-25/h3-4,9,17-18H,5-8,11H2,1-2H3,(H,24,27)/t17-,18-/m1/s1
InChIKey	IALLSIVHXWRLEV-QZTJIDSGSA-N
XLogP	1.79
TPSA	117.96 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.39
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
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 (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126321091) is methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@H]1C(=O)NC(SCC(=O)N2CCOCC2)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is IALLSIVHXWRLEV-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H22BrN3O6S/c1-29-15-4-3-12(9-14(15)22)17-13(10-23)20(24-19(27)18(17)21(28)30-2)32-11-16(26)25-5-7-31-8-6-25/h3-4,9,17-18H,5-8,11H2,1-2H3,(H,24,27)/t17-,18-/m1/s1.

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

methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 524.39 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126321091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).