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

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

methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 988723) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	988723
Molecular Formula	C24H23N3O5S
Molecular Weight	465.53 g/mol
Exact Mass	465.14
IUPAC Name	methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-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(OC)cc1
InChI	InChI=1S/C24H23N3O5S/c1-14-6-4-5-7-18(14)26-19(28)13-33-23-17(12-25)20(15-8-10-16(31-2)11-9-15)21(22(29)27-23)24(30)32-3/h4-11,20-21H,13H2,1-3H3,(H,26,28)(H,27,29)/t20-,21-/m0/s1
InChIKey	KYQWTZNZVCGKGG-SFTDATJTSA-N
XLogP	3.11
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
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 (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 988723) is methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-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(OC)cc1.

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

The InChIKey is KYQWTZNZVCGKGG-SFTDATJTSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-14-6-4-5-7-18(14)26-19(28)13-33-23-17(12-25)20(15-8-10-16(31-2)11-9-15)21(22(29)27-23)24(30)32-3/h4-11,20-21H,13H2,1-3H3,(H,26,28)(H,27,29)/t20-,21-/m0/s1.

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

methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 988723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).