methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126315389) has the molecular formula C25H24BrN3O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126315389
Molecular Formula	C25H24BrN3O4S
Molecular Weight	542.46 g/mol
Exact Mass	541.07
IUPAC Name	methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2c(C)cc(C)cc2C)=C(C#N)[C@@H]1c1cccc(Br)c1
InChI	InChI=1S/C25H24BrN3O4S/c1-13-8-14(2)22(15(3)9-13)28-19(30)12-34-24-18(11-27)20(16-6-5-7-17(26)10-16)21(23(31)29-24)25(32)33-4/h5-10,20-21H,12H2,1-4H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1
InChIKey	DEXUJHIXHXBNLC-SFTDATJTSA-N
XLogP	4.48
TPSA	108.29 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
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 (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126315389) is methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2c(C)cc(C)cc2C)=C(C#N)[C@@H]1c1cccc(Br)c1.

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

The InChIKey is DEXUJHIXHXBNLC-SFTDATJTSA-N. The full InChI is InChI=1S/C25H24BrN3O4S/c1-13-8-14(2)22(15(3)9-13)28-19(30)12-34-24-18(11-27)20(16-6-5-7-17(26)10-16)21(23(31)29-24)25(32)33-4/h5-10,20-21H,12H2,1-4H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1.

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

methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 542.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126315389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).