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

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

methyl (3S,4S)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126154973) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is methyl (3S,4S)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4S)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126154973
Molecular Formula	C25H25N3O4S
Molecular Weight	463.56 g/mol
Exact Mass	463.16
IUPAC Name	methyl (3S,4S)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCc1cccc(C)c1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2)[C@H](C(=O)OC)C(=O)N1
InChI	InChI=1S/C25H25N3O4S/c1-4-16-12-8-9-15(2)22(16)27-19(29)14-33-24-18(13-26)20(17-10-6-5-7-11-17)21(23(30)28-24)25(31)32-3/h5-12,20-21H,4,14H2,1-3H3,(H,27,29)(H,28,30)/t20-,21-/m0/s1
InChIKey	ZSVAWXQMCRUNPC-SFTDATJTSA-N
XLogP	3.67
TPSA	108.29 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	3.67
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,4S)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4S)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126154973) is methyl (3S,4S)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4S)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate is CCc1cccc(C)c1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2)[C@H](C(=O)OC)C(=O)N1.

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

The InChIKey is ZSVAWXQMCRUNPC-SFTDATJTSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-4-16-12-8-9-15(2)22(16)27-19(29)14-33-24-18(13-26)20(17-10-6-5-7-11-17)21(23(30)28-24)25(31)32-3/h5-12,20-21H,4,14H2,1-3H3,(H,27,29)(H,28,30)/t20-,21-/m0/s1.

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

methyl (3S,4S)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126154973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).