methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126324024) has the molecular formula C23H18Cl2N2O5S and a molecular weight of 505.38 g/mol. Its IUPAC name is methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126324024
Molecular Formula	C23H18Cl2N2O5S
Molecular Weight	505.38 g/mol
Exact Mass	504.03
IUPAC Name	methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)c1ccc([C@H]2C(C#N)=C(SCc3ccc(Cl)c(Cl)c3)NC(=O)[C@@H]2C(=O)OC)cc1
InChI	InChI=1S/C23H18Cl2N2O5S/c1-31-22(29)14-6-4-13(5-7-14)18-15(10-26)21(27-20(28)19(18)23(30)32-2)33-11-12-3-8-16(24)17(25)9-12/h3-9,18-19H,11H2,1-2H3,(H,27,28)/t18-,19+/m0/s1
InChIKey	WKWYUTRSIYVZNY-RBUKOAKNSA-N
XLogP	4.45
TPSA	105.49 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	4.45
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)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126324024) is methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)c1ccc([C@H]2C(C#N)=C(SCc3ccc(Cl)c(Cl)c3)NC(=O)[C@@H]2C(=O)OC)cc1.

What is the InChIKey of methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is WKWYUTRSIYVZNY-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H18Cl2N2O5S/c1-31-22(29)14-6-4-13(5-7-14)18-15(10-26)21(27-20(28)19(18)23(30)32-2)33-11-12-3-8-16(24)17(25)9-12/h3-9,18-19H,11H2,1-2H3,(H,27,28)/t18-,19+/m0/s1.

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

methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 505.38 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126324024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).