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

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

methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126326889) has the molecular formula C24H22BrN3O5S and a molecular weight of 544.43 g/mol. Its IUPAC name is methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126326889
Molecular Formula	C24H22BrN3O5S
Molecular Weight	544.43 g/mol
Exact Mass	543.05
IUPAC Name	methyl (3R,4S)-4-(3-bromophenyl)-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]1c1cccc(Br)c1
InChI	InChI=1S/C24H22BrN3O5S/c1-32-17-8-6-14(7-9-17)12-27-19(29)13-34-23-18(11-26)20(15-4-3-5-16(25)10-15)21(22(30)28-23)24(31)33-2/h3-10,20-21H,12-13H2,1-2H3,(H,27,29)(H,28,30)/t20-,21+/m0/s1
InChIKey	DYVWKDUXQJXAGC-LEWJYISDSA-N
XLogP	3.25
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126326889) is methyl (3R,4S)-4-(3-bromophenyl)-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 (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3R,4S)-4-(3-bromophenyl)-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]1c1cccc(Br)c1.

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

The InChIKey is DYVWKDUXQJXAGC-LEWJYISDSA-N. The full InChI is InChI=1S/C24H22BrN3O5S/c1-32-17-8-6-14(7-9-17)12-27-19(29)13-34-23-18(11-26)20(15-4-3-5-16(25)10-15)21(22(30)28-23)24(31)33-2/h3-10,20-21H,12-13H2,1-2H3,(H,27,29)(H,28,30)/t20-,21+/m0/s1.

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

methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 544.43 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126326889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).