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

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

ethyl (3S,4S)-4-(2-chlorophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 51471451) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is ethyl (3S,4S)-4-(2-chlorophenyl)-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	ethyl (3S,4S)-4-(2-chlorophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	51471451
Molecular Formula	C26H26ClN3O4S
Molecular Weight	512.03 g/mol
Exact Mass	511.13
IUPAC Name	ethyl (3S,4S)-4-(2-chlorophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2c(C)cc(C)cc2C)=C(C#N)[C@H]1c1ccccc1Cl
InChI	InChI=1S/C26H26ClN3O4S/c1-5-34-26(33)22-21(17-8-6-7-9-19(17)27)18(12-28)25(30-24(22)32)35-13-20(31)29-23-15(3)10-14(2)11-16(23)4/h6-11,21-22H,5,13H2,1-4H3,(H,29,31)(H,30,32)/t21-,22+/m1/s1
InChIKey	RUEFITOMFJEZJA-YADHBBJMSA-N
XLogP	4.77
TPSA	108.29 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	4.77
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 ethyl (3S,4S)-4-(2-chlorophenyl)-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 ethyl (3S,4S)-4-(2-chlorophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 51471451) is ethyl (3S,4S)-4-(2-chlorophenyl)-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 ethyl (3S,4S)-4-(2-chlorophenyl)-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 ethyl (3S,4S)-4-(2-chlorophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2c(C)cc(C)cc2C)=C(C#N)[C@H]1c1ccccc1Cl.

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

The InChIKey is RUEFITOMFJEZJA-YADHBBJMSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-5-34-26(33)22-21(17-8-6-7-9-19(17)27)18(12-28)25(30-24(22)32)35-13-20(31)29-23-15(3)10-14(2)11-16(23)4/h6-11,21-22H,5,13H2,1-4H3,(H,29,31)(H,30,32)/t21-,22+/m1/s1.

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

ethyl (3S,4S)-4-(2-chlorophenyl)-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 512.03 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4S)-4-(2-chlorophenyl)-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 51471451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).