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

C23H21ClN2O4S — CID 1326500

IUPACmethyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOc1ccc([C@H]2C(C#N)=C(SCc3ccccc3Cl)NC(=O)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C23H21ClN2O4S/c1-3-30-16-10-8-14(9-11-16)19-17(12-25)22(26-21(27)20(19)23(28)29-2)31-13-15-6-4-5-7-18(15)24/h4-11,19-20H,3,13H2,1-2H3,(H,26,27)/t19-,20-/m0/s1
InChIKeyYMCULQYXIUWNNT-PMACEKPBSA-N
MW456.95 g/mol
LogP4.41
Rot. Bonds7

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

methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 1326500) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID1326500
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Namemethyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOc1ccc([C@H]2C(C#N)=C(SCc3ccccc3Cl)NC(=O)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C23H21ClN2O4S/c1-3-30-16-10-8-14(9-11-16)19-17(12-25)22(26-21(27)20(19)23(28)29-2)31-13-15-6-4-5-7-18(15)24/h4-11,19-20H,3,13H2,1-2H3,(H,26,27)/t19-,20-/m0/s1
InChIKeyYMCULQYXIUWNNT-PMACEKPBSA-N
XLogP4.41
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456584
methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2960339
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,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126338888
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42498042
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
methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151
methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126328918
methyl (3S,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126328919
methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1121501
methyl (3R,4S)-4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1108623
methyl (3S,4R)-5-cyano-4-(4-methoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988756

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 1326500) is methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@H]2C(C#N)=C(SCc3ccccc3Cl)NC(=O)[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is YMCULQYXIUWNNT-PMACEKPBSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-3-30-16-10-8-14(9-11-16)19-17(12-25)22(26-21(27)20(19)23(28)29-2)31-13-15-6-4-5-7-18(15)24/h4-11,19-20H,3,13H2,1-2H3,(H,26,27)/t19-,20-/m0/s1.
What are the key properties of methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 456.95 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 1326500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).