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

C22H18Cl2N2O4S — CID 2960339

IUPACmethyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(SCc2ccc(Cl)cc2Cl)=C(C#N)C1c1ccc(OC)cc1
InChIInChI=1S/C22H18Cl2N2O4S/c1-29-15-7-4-12(5-8-15)18-16(10-25)21(26-20(27)19(18)22(28)30-2)31-11-13-3-6-14(23)9-17(13)24/h3-9,18-19H,11H2,1-2H3,(H,26,27)
InChIKeyABAKBJKQBGMFLZ-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.67
Rot. Bonds6

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

methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 2960339) has the molecular formula C22H18Cl2N2O4S and a molecular weight of 477.37 g/mol. Its IUPAC name is methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID2960339
Molecular FormulaC22H18Cl2N2O4S
Molecular Weight477.37 g/mol
Exact Mass476.04
IUPAC Namemethyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(SCc2ccc(Cl)cc2Cl)=C(C#N)C1c1ccc(OC)cc1
InChIInChI=1S/C22H18Cl2N2O4S/c1-29-15-7-4-12(5-8-15)18-16(10-25)21(26-20(27)19(18)22(28)30-2)31-11-13-3-6-14(23)9-17(13)24/h3-9,18-19H,11H2,1-2H3,(H,26,27)
InChIKeyABAKBJKQBGMFLZ-UHFFFAOYSA-N
XLogP4.67
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.67
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,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42498042
methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1326500
methyl (3S,4R)-5-cyano-4-(4-methoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988756
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 (3S)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456588
methyl (3R,4R)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1389946
methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324024
methyl (3S,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324021
methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126150358
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)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456584
methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 2960339) is methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(=O)NC(SCc2ccc(Cl)cc2Cl)=C(C#N)C1c1ccc(OC)cc1.
What is the InChIKey of methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is ABAKBJKQBGMFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4S/c1-29-15-7-4-12(5-8-15)18-16(10-25)21(26-20(27)19(18)22(28)30-2)31-11-13-3-6-14(23)9-17(13)24/h3-9,18-19H,11H2,1-2H3,(H,26,27).
What are the key properties of methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 477.37 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2960339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).