N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C21H17BrClN3O2S — CID 988803

IUPACN-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3Cl)=C2C#N)cc1
InChIInChI=1S/C21H17BrClN3O2S/c1-12-2-4-13(5-3-12)15-9-19(27)26-21(16(15)10-24)29-11-20(28)25-18-7-6-14(22)8-17(18)23/h2-8,15H,9,11H2,1H3,(H,25,28)(H,26,27)/t15-/m1/s1
InChIKeyKPUUAMDWKZPHIG-OAHLLOKOSA-N
MW490.81 g/mol
LogP5.12
Rot. Bonds5

About N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 988803) has the molecular formula C21H17BrClN3O2S and a molecular weight of 490.81 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID988803
Molecular FormulaC21H17BrClN3O2S
Molecular Weight490.81 g/mol
Exact Mass488.99
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3Cl)=C2C#N)cc1
InChIInChI=1S/C21H17BrClN3O2S/c1-12-2-4-13(5-3-12)15-9-19(27)26-21(16(15)10-24)29-11-20(28)25-18-7-6-14(22)8-17(18)23/h2-8,15H,9,11H2,1H3,(H,25,28)(H,26,27)/t15-/m1/s1
InChIKeyKPUUAMDWKZPHIG-OAHLLOKOSA-N
XLogP5.12
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126321663
N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126324127
N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126331434
2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3274304
N-(4-bromo-2-methylphenyl)-2-[[(4R)-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126324205
N-(4-bromo-2-methylphenyl)-2-[[(4S)-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126324207
2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1142272
2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3736835
methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126324128
2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 3142238
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3335671
N-(4-bromophenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108614

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 988803) is N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is Cc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3Cl)=C2C#N)cc1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is KPUUAMDWKZPHIG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17BrClN3O2S/c1-12-2-4-13(5-3-12)15-9-19(27)26-21(16(15)10-24)29-11-20(28)25-18-7-6-14(22)8-17(18)23/h2-8,15H,9,11H2,1H3,(H,25,28)(H,26,27)/t15-/m1/s1.
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 490.81 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 988803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).