methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate

C22H19BrN2O4S — CID 126333437

IUPACmethyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)NC(SCCOc2ccccc2)=C(C#N)[C@H]1c1cccc(Br)c1
InChIInChI=1S/C22H19BrN2O4S/c1-28-22(27)19-18(14-6-5-7-15(23)12-14)17(13-24)21(25-20(19)26)30-11-10-29-16-8-3-2-4-9-16/h2-9,12,18-19H,10-11H2,1H3,(H,25,26)/t18-,19-/m1/s1
InChIKeyRXPSSLHSWCIAEW-RTBURBONSA-N
MW487.38 g/mol
LogP4.00
Rot. Bonds7

About methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126333437) has the molecular formula C22H19BrN2O4S and a molecular weight of 487.38 g/mol. Its IUPAC name is methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID126333437
Molecular FormulaC22H19BrN2O4S
Molecular Weight487.38 g/mol
Exact Mass486.02
IUPAC Namemethyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)NC(SCCOc2ccccc2)=C(C#N)[C@H]1c1cccc(Br)c1
InChIInChI=1S/C22H19BrN2O4S/c1-28-22(27)19-18(14-6-5-7-15(23)12-14)17(13-24)21(25-20(19)26)30-11-10-29-16-8-3-2-4-9-16/h2-9,12,18-19H,10-11H2,1H3,(H,25,26)/t18-,19-/m1/s1
InChIKeyRXPSSLHSWCIAEW-RTBURBONSA-N
XLogP4.00
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324265
methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324273
methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126322670
methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126337082
methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126330551
methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126330553
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 (3R,4S)-4-(3-bromophenyl)-6-[2-(butylamino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126341073
methyl (3R,4R)-5-cyano-2-oxo-4-phenyl-6-(2-phenylethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126155076
methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126319243
methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126308384
methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126326889

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126333437) is methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@H]1C(=O)NC(SCCOc2ccccc2)=C(C#N)[C@H]1c1cccc(Br)c1.
What is the InChIKey of methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is RXPSSLHSWCIAEW-RTBURBONSA-N. The full InChI is InChI=1S/C22H19BrN2O4S/c1-28-22(27)19-18(14-6-5-7-15(23)12-14)17(13-24)21(25-20(19)26)30-11-10-29-16-8-3-2-4-9-16/h2-9,12,18-19H,10-11H2,1H3,(H,25,26)/t18-,19-/m1/s1.
What are the key properties of methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 487.38 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126333437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).