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

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

methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126319243) has the molecular formula C24H22BrN3O4S and a molecular weight of 528.43 g/mol. Its IUPAC name is methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126319243
Molecular Formula	C24H22BrN3O4S
Molecular Weight	528.43 g/mol
Exact Mass	527.05
IUPAC Name	methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cc(C)cc(C)c2)=C(C#N)[C@@H]1c1cccc(Br)c1
InChI	InChI=1S/C24H22BrN3O4S/c1-13-7-14(2)9-17(8-13)27-19(29)12-33-23-18(11-26)20(15-5-4-6-16(25)10-15)21(22(30)28-23)24(31)32-3/h4-10,20-21H,12H2,1-3H3,(H,27,29)(H,28,30)/t20-,21-/m0/s1
InChIKey	BCFFKCBJJUQZMD-SFTDATJTSA-N
XLogP	4.18
TPSA	108.29 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.43
LogP ≤ 5	4.18
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-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126319243) is methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cc(C)cc(C)c2)=C(C#N)[C@@H]1c1cccc(Br)c1.

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

The InChIKey is BCFFKCBJJUQZMD-SFTDATJTSA-N. The full InChI is InChI=1S/C24H22BrN3O4S/c1-13-7-14(2)9-17(8-13)27-19(29)12-33-23-18(11-26)20(15-5-4-6-16(25)10-15)21(22(30)28-23)24(31)32-3/h4-10,20-21H,12H2,1-3H3,(H,27,29)(H,28,30)/t20-,21-/m0/s1.

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

methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 528.43 g/mol, XLogP of 4.18, 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-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126319243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).