methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C23H20Cl2N2O4S — CID 126338888

IUPACmethyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOc1c(Cl)cc([C@H]2C(C#N)=C(SCc3ccccc3)NC(=O)[C@@H]2C(=O)OC)cc1Cl
InChIInChI=1S/C23H20Cl2N2O4S/c1-3-31-20-16(24)9-14(10-17(20)25)18-15(11-26)22(27-21(28)19(18)23(29)30-2)32-12-13-7-5-4-6-8-13/h4-10,18-19H,3,12H2,1-2H3,(H,27,28)/t18-,19+/m0/s1
InChIKeyHZAIEVWQUZGTLB-RBUKOAKNSA-N
MW491.40 g/mol
LogP5.06
Rot. Bonds7

About methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126338888) has the molecular formula C23H20Cl2N2O4S and a molecular weight of 491.40 g/mol. Its IUPAC name is methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID126338888
Molecular FormulaC23H20Cl2N2O4S
Molecular Weight491.40 g/mol
Exact Mass490.05
IUPAC Namemethyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOc1c(Cl)cc([C@H]2C(C#N)=C(SCc3ccccc3)NC(=O)[C@@H]2C(=O)OC)cc1Cl
InChIInChI=1S/C23H20Cl2N2O4S/c1-3-31-20-16(24)9-14(10-17(20)25)18-15(11-26)22(27-21(28)19(18)23(29)30-2)32-12-13-7-5-4-6-8-13/h4-10,18-19H,3,12H2,1-2H3,(H,27,28)/t18-,19+/m0/s1
InChIKeyHZAIEVWQUZGTLB-RBUKOAKNSA-N
XLogP5.06
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.06
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,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,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 (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 (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126333964
methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456584
methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324728
methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126319777
methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126323480
methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126323478
methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151
methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126339333
methyl (3S,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126328073

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126338888) is methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1c(Cl)cc([C@H]2C(C#N)=C(SCc3ccccc3)NC(=O)[C@@H]2C(=O)OC)cc1Cl.
What is the InChIKey of methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is HZAIEVWQUZGTLB-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4S/c1-3-31-20-16(24)9-14(10-17(20)25)18-15(11-26)22(27-21(28)19(18)23(29)30-2)32-12-13-7-5-4-6-8-13/h4-10,18-19H,3,12H2,1-2H3,(H,27,28)/t18-,19+/m0/s1.
What are the key properties of methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 491.40 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126338888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).