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

C24H23N3O5S — CID 126141253

IUPACmethyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3)[C@@H](C(=O)OC)C(=O)N2)cc1
InChIInChI=1S/C24H23N3O5S/c1-3-32-17-11-9-16(10-12-17)26-19(28)14-33-23-18(13-25)20(15-7-5-4-6-8-15)21(22(29)27-23)24(30)31-2/h4-12,20-21H,3,14H2,1-2H3,(H,26,28)(H,27,29)/t20-,21-/m1/s1
InChIKeyQIDTVHJDZLYMPH-NHCUHLMSSA-N
MW465.53 g/mol
LogP3.19
Rot. Bonds8

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

methyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126141253) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID126141253
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Namemethyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3)[C@@H](C(=O)OC)C(=O)N2)cc1
InChIInChI=1S/C24H23N3O5S/c1-3-32-17-11-9-16(10-12-17)26-19(28)14-33-23-18(13-25)20(15-7-5-4-6-8-15)21(22(29)27-23)24(30)31-2/h4-12,20-21H,3,14H2,1-2H3,(H,26,28)(H,27,29)/t20-,21-/m1/s1
InChIKeyQIDTVHJDZLYMPH-NHCUHLMSSA-N
XLogP3.19
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126339445
methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126145108
methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 5238750
methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324615
methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456584
methyl (3R,4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988706
methyl (3R,4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1385092
methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126327323
acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126477283
methyl (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126323779
methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126323781
methyl (3R,4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42485967

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126141253) is methyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3)[C@@H](C(=O)OC)C(=O)N2)cc1.
What is the InChIKey of methyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is QIDTVHJDZLYMPH-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-3-32-17-11-9-16(10-12-17)26-19(28)14-33-23-18(13-25)20(15-7-5-4-6-8-15)21(22(29)27-23)24(30)31-2/h4-12,20-21H,3,14H2,1-2H3,(H,26,28)(H,27,29)/t20-,21-/m1/s1.
What are the key properties of methyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126141253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).