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

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

methyl (3S,4R)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 42485962) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl (3S,4R)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4R)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	42485962
Molecular Formula	C24H23N3O4S
Molecular Weight	449.53 g/mol
Exact Mass	449.14
IUPAC Name	methyl (3S,4R)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccccc2C)=C(C#N)[C@H]1c1ccc(C)cc1
InChI	InChI=1S/C24H23N3O4S/c1-14-8-10-16(11-9-14)20-17(12-25)23(27-22(29)21(20)24(30)31-3)32-13-19(28)26-18-7-5-4-6-15(18)2/h4-11,20-21H,13H2,1-3H3,(H,26,28)(H,27,29)/t20-,21+/m1/s1
InChIKey	STHNMKRMEPGTCY-RTWAWAEBSA-N
XLogP	3.41
TPSA	108.29 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	3.41
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,4R)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 42485962) is methyl (3S,4R)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4R)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccccc2C)=C(C#N)[C@H]1c1ccc(C)cc1.

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

The InChIKey is STHNMKRMEPGTCY-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-14-8-10-16(11-9-14)20-17(12-25)23(27-22(29)21(20)24(30)31-3)32-13-19(28)26-18-7-5-4-6-15(18)2/h4-11,20-21H,13H2,1-3H3,(H,26,28)(H,27,29)/t20-,21+/m1/s1.

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

methyl (3S,4R)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 42485962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).