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

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

methyl (3R,4S)-6-[2-(3-acetylphenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 51982505) has the molecular formula C24H19ClN2O5S and a molecular weight of 482.95 g/mol. Its IUPAC name is methyl (3R,4S)-6-[2-(3-acetylphenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4S)-6-[2-(3-acetylphenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	51982505
Molecular Formula	C24H19ClN2O5S
Molecular Weight	482.95 g/mol
Exact Mass	482.07
IUPAC Name	methyl (3R,4S)-6-[2-(3-acetylphenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@H]1C(=O)NC(SCC(=O)c2cccc(C(C)=O)c2)=C(C#N)[C@@H]1c1ccc(Cl)cc1
InChI	InChI=1S/C24H19ClN2O5S/c1-13(28)15-4-3-5-16(10-15)19(29)12-33-23-18(11-26)20(14-6-8-17(25)9-7-14)21(22(30)27-23)24(31)32-2/h3-10,20-21H,12H2,1-2H3,(H,27,30)/t20-,21+/m0/s1
InChIKey	YHOLQSIBFIHUPX-LEWJYISDSA-N
XLogP	3.90
TPSA	113.33 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.95
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
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)-6-[2-(3-acetylphenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4S)-6-[2-(3-acetylphenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 51982505) is methyl (3R,4S)-6-[2-(3-acetylphenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4S)-6-[2-(3-acetylphenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@H]1C(=O)NC(SCC(=O)c2cccc(C(C)=O)c2)=C(C#N)[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is YHOLQSIBFIHUPX-LEWJYISDSA-N. The full InChI is InChI=1S/C24H19ClN2O5S/c1-13(28)15-4-3-5-16(10-15)19(29)12-33-23-18(11-26)20(14-6-8-17(25)9-7-14)21(22(30)27-23)24(31)32-2/h3-10,20-21H,12H2,1-2H3,(H,27,30)/t20-,21+/m0/s1.

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

methyl (3R,4S)-6-[2-(3-acetylphenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 482.95 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-6-[2-(3-acetylphenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 51982505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).